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NCID-ZINC01597930

 MMsINC code: MMs02251684
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=C1N=C(NC2=C1NC(=NC2=O)N)C
InChI:   InChI=1/C7H7N5O2/c1-2-9-3-4(5(13)10-2)11-7(8)12-6(3)14/h1H3,(H,9,10,13)(H3,8,11,12,14)

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Potential Energy
Epot(MMFF94)=7.82565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -1.78901  SlogP: -1.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102209  Sterimol/B1: 2.09848  Sterimol/B2: 2.51201  Sterimol/B3: 4.62584
  Sterimol/B4: 4.69993  Sterimol/L: 11.6653 
 
 Surface and Volume Properties
  Accessible surface: 356.596  Positive charged surface: 223.708  Negative charged surface: 132.888  Volume: 157.25
  Hydrophobic surface: 101.572  Hydrophilic surface: 255.024
 
 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.