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NCID-ZINC04715456

 MMsINC code: MMs02396517
Type: Neutral
Formula: C6H8N4O2
SMILES:   O=C1NC(=NC=C1N)NC(=O)C
InChI:   InChI=1/C6H8N4O2/c1-3(11)9-6-8-2-4(7)5(12)10-6/h2H,7H2,1H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=23.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.156 g/mol  logS: -0.6594  SlogP: -1.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978268  Sterimol/B1: 2.37462  Sterimol/B2: 2.37549  Sterimol/B3: 3.51613
  Sterimol/B4: 4.02142  Sterimol/L: 11.7164 
 
 Surface and Volume Properties
  Accessible surface: 337.46  Positive charged surface: 238.628  Negative charged surface: 98.8315  Volume: 145.875
  Hydrophobic surface: 138.122  Hydrophilic surface: 199.338
 
 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.