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CHEMBRIDGE-ZINC04821007

 MMsINC code: MMs00793184
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C1N(c2cc(ccc2N1C)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C21H19N5O/c1-12-7-16-17(8-13(12)2)24-20(23-16)15(11-22)9-14-5-6-18-19(10-14)26(4)21(27)25(18)3/h5-10H,1-4H3,(H,23,24)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.417 g/mol  logS: -5.22817  SlogP: 4.24992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158501  Sterimol/B1: 2.99131  Sterimol/B2: 3.48276  Sterimol/B3: 3.59805
  Sterimol/B4: 5.71179  Sterimol/L: 19.3394 
 
 Surface and Volume Properties
  Accessible surface: 624.922  Positive charged surface: 411.758  Negative charged surface: 213.164  Volume: 347
  Hydrophobic surface: 500.2  Hydrophilic surface: 124.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.