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AURORAFEINCHEMIE-ZINC06567011

 MMsINC code: MMs00477077
Type: Neutral
Formula: C23H19N7O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C23H19N7O/c31-23(17-10-12-18(13-11-17)30-15-24-28-29-30)27-21(14-16-6-2-1-3-7-16)22-25-19-8-4-5-9-20(19)26-22/h1-13,15,21H,14H2,(H,25,26)(H,27,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.453 g/mol  logS: -5.04825  SlogP: 3.34787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788918  Sterimol/B1: 2.32393  Sterimol/B2: 3.63718  Sterimol/B3: 4.19832
  Sterimol/B4: 11.8474  Sterimol/L: 18.0331 
 
 Surface and Volume Properties
  Accessible surface: 681.537  Positive charged surface: 335.816  Negative charged surface: 312.163  Volume: 384.75
  Hydrophobic surface: 577.348  Hydrophilic surface: 104.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.