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NCID-ZINC01562310

 MMsINC code: MMs02224303
Type: Neutral
Formula: C6H7N5O
SMILES:   O=C1N=C(N)c2c(n(nc2)C)N1
InChI:   InChI=1/C6H7N5O/c1-11-5-3(2-8-11)4(7)9-6(12)10-5/h2H,1H3,(H3,7,9,10,12)

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Potential Energy
Epot(MMFF94)=12.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -0.77997  SlogP: 0.0301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017095  Sterimol/B1: 2.09674  Sterimol/B2: 2.51293  Sterimol/B3: 3.99622
  Sterimol/B4: 5.37948  Sterimol/L: 10.3069 
 
 Surface and Volume Properties
  Accessible surface: 330.422  Positive charged surface: 228.855  Negative charged surface: 101.567  Volume: 141.875
  Hydrophobic surface: 143.849  Hydrophilic surface: 186.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.