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AURORAFEINCHEMIE-ZINC02577288

 MMsINC code: MMs00455061
Type: Neutral
Formula: C4H8N6O
SMILES:   O=C(NN)c1nc[nH]c1NN
InChI:   InChI=1/C4H8N6O/c5-9-3-2(4(11)10-6)7-1-8-3/h1,9H,5-6H2,(H,7,8)(H,10,11)

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Potential Energy
Epot(MMFF94)=64.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.149 g/mol  logS: -0.38614  SlogP: -1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00887183  Sterimol/B1: 2.097  Sterimol/B2: 2.18683  Sterimol/B3: 2.52358
  Sterimol/B4: 6.032  Sterimol/L: 10.8222 
 
 Surface and Volume Properties
  Accessible surface: 330.981  Positive charged surface: 243.384  Negative charged surface: 87.5975  Volume: 132.625
  Hydrophobic surface: 80.8198  Hydrophilic surface: 250.1612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.