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ACROSORGANICS-ZINC00391912

 MMsINC code: MMs00007347
Type: Neutral
Formula: C6H5N5O
SMILES:   O=C1NC(=Nc2nccnc12)N
InChI:   InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

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Potential Energy
Epot(MMFF94)=20.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.14 g/mol  logS: -0.08656  SlogP: -0.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24422e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 3.75284
  Sterimol/B4: 4.16272  Sterimol/L: 10.5983 
 
 Surface and Volume Properties
  Accessible surface: 312.177  Positive charged surface: 223.487  Negative charged surface: 88.6902  Volume: 135
  Hydrophobic surface: 97.4344  Hydrophilic surface: 214.7426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.