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NCID-ZINC01657215

 MMsINC code: MMs02295395
Type: Neutral
Formula: C6H7N5O2
SMILES:   O=C1N(C)C(=O)N2C(NN=C2)=C1N
InChI:   InChI=1/C6H7N5O2/c1-10-5(12)3(7)4-9-8-2-11(4)6(10)13/h2,9H,7H2,1H3

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Potential Energy
Epot(MMFF94)=51.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.155 g/mol  logS: -0.53723  SlogP: -1.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182395  Sterimol/B1: 2.37481  Sterimol/B2: 2.3753  Sterimol/B3: 4.63998
  Sterimol/B4: 4.67951  Sterimol/L: 9.5377 
 
 Surface and Volume Properties
  Accessible surface: 326.819  Positive charged surface: 233.07  Negative charged surface: 93.7486  Volume: 148.25
  Hydrophobic surface: 102.991  Hydrophilic surface: 223.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.