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CHEMBLOCK-ZINC01423651

 MMsINC code: MMs00519802
Type: Neutral
Formula: C23H19N5O
SMILES:   O=C(Nc1ccccc1)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1
InChI:   InChI=1/C23H19N5O/c1-15-20(22(29)26-17-7-3-2-4-8-17)21(16-11-13-24-14-12-16)28-19-10-6-5-9-18(19)27-23(28)25-15/h2-14,21H,1H3,(H,25,27)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.439 g/mol  logS: -5.34014  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126566  Sterimol/B1: 2.49805  Sterimol/B2: 3.95489  Sterimol/B3: 5.43708
  Sterimol/B4: 9.04125  Sterimol/L: 17.4042 
 
 Surface and Volume Properties
  Accessible surface: 621.35  Positive charged surface: 376.336  Negative charged surface: 245.014  Volume: 363.875
  Hydrophobic surface: 522.901  Hydrophilic surface: 98.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.