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NCID-ZINC04430629

 MMsINC code: MMs02388319
Type: Neutral
Formula: C6H7N5O2
SMILES:   O=C1N(C)C(=O)N(c2n[nH]nc12)C
InChI:   InChI=1/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=14.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.155 g/mol  logS: -0.1464  SlogP: -0.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354992  Sterimol/B1: 2.18219  Sterimol/B2: 2.37387  Sterimol/B3: 2.5131
  Sterimol/B4: 6.62735  Sterimol/L: 9.88007 
 
 Surface and Volume Properties
  Accessible surface: 335.915  Positive charged surface: 239.529  Negative charged surface: 96.3863  Volume: 148
  Hydrophobic surface: 150.27  Hydrophilic surface: 185.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.