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NCID-ZINC01621845

 MMsINC code: MMs02269689
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C1NC(=Nc2nc([nH]c12)C)C
InChI:   InChI=1/C7H8N4O/c1-3-8-5-6(9-3)10-4(2)11-7(5)12/h1-2H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-7.58072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -1.2595  SlogP: 0.51142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202852  Sterimol/B1: 2.3759  Sterimol/B2: 2.51206  Sterimol/B3: 2.86598
  Sterimol/B4: 5.14338  Sterimol/L: 11.3194 
 
 Surface and Volume Properties
  Accessible surface: 348.157  Positive charged surface: 222.487  Negative charged surface: 125.67  Volume: 146.375
  Hydrophobic surface: 187.294  Hydrophilic surface: 160.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.