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NCID-ZINC01586682

 MMsINC code: MMs02242714
Type: Neutral
Formula: C6H8N4O2
SMILES:   O=C1N=C(NC(=O)NC)C=CN1
InChI:   InChI=1/C6H8N4O2/c1-7-5(11)9-4-2-3-8-6(12)10-4/h2-3H,1H3,(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-12.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.156 g/mol  logS: -0.73635  SlogP: -0.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962132  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 4.02508
  Sterimol/B4: 4.16992  Sterimol/L: 11.8573 
 
 Surface and Volume Properties
  Accessible surface: 344.447  Positive charged surface: 234.183  Negative charged surface: 110.264  Volume: 145.75
  Hydrophobic surface: 171.259  Hydrophilic surface: 173.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.