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CHEMBLOCK-ZINC01075208

 MMsINC code: MMs00514079
Type: Neutral
Formula: C10H9N3O2
SMILES:   OC(=O)c1c2CCCc2nc(N)c1C#N
InChI:   InChI=1/C10H9N3O2/c11-4-6-8(10(14)15)5-2-1-3-7(5)13-9(6)12/h1-3H2,(H2,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=28.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -1.0528  SlogP: 0.722324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680852  Sterimol/B1: 2.55988  Sterimol/B2: 3.33288  Sterimol/B3: 4.46513
  Sterimol/B4: 5.40047  Sterimol/L: 11.519 
 
 Surface and Volume Properties
  Accessible surface: 390.64  Positive charged surface: 240.321  Negative charged surface: 150.319  Volume: 183.125
  Hydrophobic surface: 160.47  Hydrophilic surface: 230.17
 
 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


MMs00514080
CHEMBLOCK-ZINC01075208