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PUBCHEM-ZINC04204055

 MMsINC code: MMs03099965
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)C1NCCN(C1)c1ncccc1
InChI:   InChI=1/C10H13N3O2/c14-10(15)8-7-13(6-5-11-8)9-3-1-2-4-12-9/h1-4,8,11H,5-7H2,(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=97.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -0.27703  SlogP: -0.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582968  Sterimol/B1: 2.55841  Sterimol/B2: 3.25977  Sterimol/B3: 4.05591
  Sterimol/B4: 4.66887  Sterimol/L: 12.0413 
 
 Surface and Volume Properties
  Accessible surface: 405.751  Positive charged surface: 293.091  Negative charged surface: 112.66  Volume: 193.5
  Hydrophobic surface: 270.019  Hydrophilic surface: 135.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.