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AURORAFEINCHEMIE-ZINC05266968

 MMsINC code: MMs00473307
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N(N=C(C=C1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H19N5O2/c1-26-19(27)12-11-17(25-26)21(28)24-18(13-14-7-3-2-4-8-14)20-22-15-9-5-6-10-16(15)23-20/h2-12,18H,13H2,1H3,(H,22,23)(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -4.87118  SlogP: 2.44257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118435  Sterimol/B1: 2.09248  Sterimol/B2: 3.35998  Sterimol/B3: 6.30595
  Sterimol/B4: 9.79612  Sterimol/L: 15.2332 
 
 Surface and Volume Properties
  Accessible surface: 642.876  Positive charged surface: 373.662  Negative charged surface: 269.214  Volume: 355.375
  Hydrophobic surface: 530.698  Hydrophilic surface: 112.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.