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IFLAB-ZINC01028197

 MMsINC code: MMs01982980
Type: Neutral
Formula: C5H7N5O
SMILES:   O=C(NN)c1nccnc1N
InChI:   InChI=1/C5H7N5O/c6-4-3(5(11)10-7)8-1-2-9-4/h1-2H,7H2,(H2,6,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=79.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.145 g/mol  logS: 0.71429  SlogP: -1.3377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522162  Sterimol/B1: 2.15629  Sterimol/B2: 2.15636  Sterimol/B3: 2.52362
  Sterimol/B4: 5.93017  Sterimol/L: 10.853 
 
 Surface and Volume Properties
  Accessible surface: 318.827  Positive charged surface: 246.171  Negative charged surface: 72.6567  Volume: 131.25
  Hydrophobic surface: 96.1734  Hydrophilic surface: 222.6536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.