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NANOSIN-ZINC01514736

 MMsINC code: MMs02198327
Type: Neutral
Formula: C11H9N5O
SMILES:   O=C1NC(=Nc2[nH]cnc12)Nc1ccccc1
InChI:   InChI=1/C11H9N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=43.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.92493  SlogP: 1.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328295  Sterimol/B1: 2.67873  Sterimol/B2: 2.75128  Sterimol/B3: 2.8342
  Sterimol/B4: 5.45127  Sterimol/L: 12.5784 
 
 Surface and Volume Properties
  Accessible surface: 423.537  Positive charged surface: 263.657  Negative charged surface: 159.88  Volume: 201.625
  Hydrophobic surface: 266.107  Hydrophilic surface: 157.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.