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PUBCHEM-ZINC00874390

 MMsINC code: MMs02740487
Type: Ionized
Formula: C9H12N3O3-
SMILES:   O=C(Nc1nc(n(c1)C)C)CCC(=O)[O-]
InChI:   InChI=1/C9H13N3O3/c1-6-10-7(5-12(6)2)11-8(13)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,11,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-5.10662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.213 g/mol  logS: -0.40888  SlogP: -0.44368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180115  Sterimol/B1: 2.38337  Sterimol/B2: 2.38491  Sterimol/B3: 2.57087
  Sterimol/B4: 5.5222  Sterimol/L: 14.5519 
 
 Surface and Volume Properties
  Accessible surface: 430.417  Positive charged surface: 277.603  Negative charged surface: 152.814  Volume: 195.625
  Hydrophobic surface: 238.475  Hydrophilic surface: 191.942
 
 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:


MMs02740486
PUBCHEM-ZINC00874390