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PUBCHEM-ZINC05426429

 MMsINC code: MMs03267078
Type: Ionized
Formula: C6H9N4O2-
SMILES:   O=C([O-])C1NC2N=C(NC1C2)N
InChI:   InChI=1/C6H10N4O2/c7-6-8-2-1-3(10-6)9-4(2)5(11)12/h2-4,9H,1H2,(H,11,12)(H3,7,8,10)/p-1/t2-,3+,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.164 g/mol  logS: -0.2085  SlogP: -3.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297256  Sterimol/B1: 2.23963  Sterimol/B2: 2.96875  Sterimol/B3: 4.12751
  Sterimol/B4: 4.44882  Sterimol/L: 10.0901 
 
 Surface and Volume Properties
  Accessible surface: 326.325  Positive charged surface: 217.274  Negative charged surface: 109.051  Volume: 144.25
  Hydrophobic surface: 95.2121  Hydrophilic surface: 231.1129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03267077
PUBCHEM-ZINC05426429