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PUBCHEM-ZINC05835300

 MMsINC code: MMs03407704
Type: Neutral
Formula: C4H7N3O
SMILES:   O=C1NC(N)C=CN1
InChI:   InChI=1/C4H7N3O/c5-3-1-2-6-4(8)7-3/h1-3H,5H2,(H2,6,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-43.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.12 g/mol  logS: 0.40217  SlogP: -0.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085972  Sterimol/B1: 2.42674  Sterimol/B2: 2.61653  Sterimol/B3: 2.87459
  Sterimol/B4: 5.19424  Sterimol/L: 8.05183 
 
 Surface and Volume Properties
  Accessible surface: 270.274  Positive charged surface: 177.442  Negative charged surface: 92.8326  Volume: 103.5
  Hydrophobic surface: 86.1363  Hydrophilic surface: 184.1377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.