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PUBCHEM-ZINC05455398

 MMsINC code: MMs03274402
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C(N\N=C\CCC)c1cccnc1
InChI:   InChI=1/C10H13N3O/c1-2-3-7-12-13-10(14)9-5-4-6-11-8-9/h4-8H,2-3H2,1H3,(H,13,14)/b12-7+

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Potential Energy
Epot(MMFF94)=53.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.23646  SlogP: 1.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201891  Sterimol/B1: 2.58436  Sterimol/B2: 3.43392  Sterimol/B3: 3.56945
  Sterimol/B4: 3.65034  Sterimol/L: 15.4921 
 
 Surface and Volume Properties
  Accessible surface: 432.366  Positive charged surface: 304.435  Negative charged surface: 127.931  Volume: 196.25
  Hydrophobic surface: 315.96  Hydrophilic surface: 116.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.