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ASINEX-ZINC04596618

 MMsINC code: MMs00354742
Type: Neutral
Formula: C9H11N3O
SMILES:   O\N=C\1/CCCc2nnc(cc/12)C
InChI:   InChI=1/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3/b12-9+

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Potential Energy
Epot(MMFF94)=44.8978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -0.97356  SlogP: 1.29959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533455  Sterimol/B1: 2.94424  Sterimol/B2: 2.94727  Sterimol/B3: 4.5525
  Sterimol/B4: 5.06868  Sterimol/L: 10.9614 
 
 Surface and Volume Properties
  Accessible surface: 370.543  Positive charged surface: 238.871  Negative charged surface: 131.672  Volume: 170.75
  Hydrophobic surface: 256.024  Hydrophilic surface: 114.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.