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NANOSIN-ZINC01509124

 MMsINC code: MMs02196147
Type: Neutral
Formula: C9H8N6O
SMILES:   O=C(N\N=C\c1ccncc1)c1nc[nH]n1
InChI:   InChI=1/C9H8N6O/c16-9(8-11-6-13-14-8)15-12-5-7-1-3-10-4-2-7/h1-6H,(H,15,16)(H,11,13,14)/b12-5+

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Potential Energy
Epot(MMFF94)=74.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.204 g/mol  logS: -0.71033  SlogP: -0.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05895e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.099  Sterimol/B3: 2.53935
  Sterimol/B4: 5.17609  Sterimol/L: 15.3572 
 
 Surface and Volume Properties
  Accessible surface: 420.31  Positive charged surface: 298.214  Negative charged surface: 122.096  Volume: 190.875
  Hydrophobic surface: 237.743  Hydrophilic surface: 182.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.