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APOLLO-ZINC00109088

 MMsINC code: MMs00042829
Type: Neutral
Formula: C10H7N5
SMILES:   n1c(ncc(C#N)c1N)-c1cccnc1
InChI:   InChI=1/C10H7N5/c11-4-8-6-14-10(15-9(8)12)7-2-1-3-13-5-7/h1-3,5-6H,(H2,12,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.201 g/mol  logS: -2.09833  SlogP: 0.992484  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4019e-07  Sterimol/B1: 2.09701  Sterimol/B2: 2.09834  Sterimol/B3: 3.45274
  Sterimol/B4: 4.72533  Sterimol/L: 13.8084 
 
 Surface and Volume Properties
  Accessible surface: 389.717  Positive charged surface: 263.784  Negative charged surface: 120.397  Volume: 185.5
  Hydrophobic surface: 213.302  Hydrophilic surface: 176.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.