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AURORAFEINCHEMIE-ZINC00004774

 MMsINC code: MMs00445504
Type: Ionized
Formula: C6H8N5O+
SMILES:   O=C(NC(=[NH2+])N)c1nccnc1
InChI:   InChI=1/C6H7N5O/c7-6(8)11-5(12)4-3-9-1-2-10-4/h1-3H,(H4,7,8,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-45.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.164 g/mol  logS: 0.32146  SlogP: -2.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86382e-08  Sterimol/B1: 2.09738  Sterimol/B2: 2.0974  Sterimol/B3: 3.4906
  Sterimol/B4: 4.24139  Sterimol/L: 11.8264 
 
 Surface and Volume Properties
  Accessible surface: 347.268  Positive charged surface: 280.303  Negative charged surface: 66.9644  Volume: 148.5
  Hydrophobic surface: 137.607  Hydrophilic surface: 209.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs00445503
AURORAFEINCHEMIE-ZINC00004774