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PUBCHEM-ZINC03677189

 MMsINC code: MMs03039269
Type: Neutral
Formula: C10H9N3O2
SMILES:   OC(=O)C(N)c1nc2c(nc1)cccc2
InChI:   InChI=1/C10H9N3O2/c11-9(10(14)15)8-5-12-6-3-1-2-4-7(6)13-8/h1-5,9H,11H2,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=76.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -0.49776  SlogP: 0.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11519  Sterimol/B1: 3.77803  Sterimol/B2: 3.83834  Sterimol/B3: 3.95497
  Sterimol/B4: 4.15934  Sterimol/L: 11.5214 
 
 Surface and Volume Properties
  Accessible surface: 394.995  Positive charged surface: 241.383  Negative charged surface: 153.612  Volume: 183.625
  Hydrophobic surface: 216.146  Hydrophilic surface: 178.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039270
PUBCHEM-ZINC03677189