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PUBCHEM-ZINC03778055

 MMsINC code: MMs03075778
Type: Neutral
Formula: C10H11N3O
SMILES:   O=C(N1N=CCC1C)c1cccnc1
InChI:   InChI=1/C10H11N3O/c1-8-4-6-12-13(8)10(14)9-3-2-5-11-7-9/h2-3,5-8H,4H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -0.76409  SlogP: 1.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497679  Sterimol/B1: 2.45061  Sterimol/B2: 2.7086  Sterimol/B3: 3.57884
  Sterimol/B4: 5.82631  Sterimol/L: 11.9475 
 
 Surface and Volume Properties
  Accessible surface: 389.046  Positive charged surface: 284.701  Negative charged surface: 104.345  Volume: 182.125
  Hydrophobic surface: 291.108  Hydrophilic surface: 97.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.