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NCID-ZINC01755469

 MMsINC code: MMs02364365
Type: Ionized
Formula: C6H11N4O2+
SMILES:   O=C1NC(=O)NC=C1NCC[NH3+]
InChI:   InChI=1/C6H10N4O2/c7-1-2-8-4-3-9-6(12)10-5(4)11/h3,8H,1-2,7H2,(H2,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=12.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.18 g/mol  logS: 0.08749  SlogP: -2.5013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231525  Sterimol/B1: 2.37592  Sterimol/B2: 2.37721  Sterimol/B3: 2.55348
  Sterimol/B4: 5.02274  Sterimol/L: 12.8842 
 
 Surface and Volume Properties
  Accessible surface: 361.737  Positive charged surface: 272.345  Negative charged surface: 89.3921  Volume: 155.25
  Hydrophobic surface: 110.008  Hydrophilic surface: 251.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02364364
NCID-ZINC01755469