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NCID-ZINC00012344

 MMsINC code: MMs02212976
Type: Neutral
Formula: C6H7N5O
SMILES:   O(C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=5.95741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -2.1562  SlogP: -0.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162666  Sterimol/B1: 2.37491  Sterimol/B2: 2.37548  Sterimol/B3: 2.45757
  Sterimol/B4: 6.59284  Sterimol/L: 10.0429 
 
 Surface and Volume Properties
  Accessible surface: 343.448  Positive charged surface: 287.725  Negative charged surface: 55.7234  Volume: 142.875
  Hydrophobic surface: 166.291  Hydrophilic surface: 177.157
 
 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.