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PUBCHEM-ZINC01102000

 MMsINC code: MMs02770438
Type: Ionized
Formula: C10H12N3O2-
SMILES:   O=C([O-])c1nc(N2CCCCC2)cnc1
InChI:   InChI=1/C10H13N3O2/c14-10(15)8-6-11-7-9(12-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=62.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -0.24419  SlogP: -0.1696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071965  Sterimol/B1: 2.89589  Sterimol/B2: 3.20134  Sterimol/B3: 3.46172
  Sterimol/B4: 5.44265  Sterimol/L: 12.3321 
 
 Surface and Volume Properties
  Accessible surface: 401.098  Positive charged surface: 289.887  Negative charged surface: 111.211  Volume: 193.25
  Hydrophobic surface: 266.965  Hydrophilic surface: 134.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02770437
PUBCHEM-ZINC01102000