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ENAMINE-ZINC03268776

 MMsINC code: MMs01341220
Type: Neutral
Formula: C19H15N7
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(N)c(C#N)c(CC#N)c1C#N
InChI:   InChI=1/C19H15N7/c20-7-5-14-15(9-21)18(23)26-19(16(14)10-22)24-8-6-12-11-25-17-4-2-1-3-13(12)17/h1-4,11,25H,5-6,8H2,(H3,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.378 g/mol  logS: -3.50013  SlogP: 2.60909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997098  Sterimol/B1: 2.57222  Sterimol/B2: 4.25916  Sterimol/B3: 6.1432
  Sterimol/B4: 6.52219  Sterimol/L: 16.5246 
 
 Surface and Volume Properties
  Accessible surface: 611.813  Positive charged surface: 345.312  Negative charged surface: 261.782  Volume: 327.375
  Hydrophobic surface: 282.576  Hydrophilic surface: 329.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01341221
ENAMINE-ZINC03268776