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CHEMBLOCK-ZINC01075208

 MMsINC code: MMs00514080
Type: Ionized
Formula: C10H8N3O2-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=26.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.193 g/mol  logS: -1.31325  SlogP: -0.612376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561859  Sterimol/B1: 2.57623  Sterimol/B2: 3.00548  Sterimol/B3: 3.99068
  Sterimol/B4: 5.27136  Sterimol/L: 11.4378 
 
 Surface and Volume Properties
  Accessible surface: 380.481  Positive charged surface: 216.157  Negative charged surface: 164.325  Volume: 179.625
  Hydrophobic surface: 158.326  Hydrophilic surface: 222.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00514079
CHEMBLOCK-ZINC01075208