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NCID-ZINC04983416

 MMsINC code: MMs02423754
Type: Neutral
Formula: C5H5N5O2
SMILES:   O\N=C\1/NC=[N+]([O-])c2nc[nH]c/12
InChI:   InChI=1/C5H5N5O2/c11-9-4-3-5(7-1-6-3)10(12)2-8-4/h1-2,11H,(H,6,7)(H,8,9)

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Potential Energy
Epot(MMFF94)=76.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.128 g/mol  logS: -1.30464  SlogP: -0.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293571  Sterimol/B1: 2.18387  Sterimol/B2: 2.32038  Sterimol/B3: 2.47712
  Sterimol/B4: 6.29547  Sterimol/L: 9.02572 
 
 Surface and Volume Properties
  Accessible surface: 314.97  Positive charged surface: 209.41  Negative charged surface: 105.56  Volume: 133.125
  Hydrophobic surface: 81.9807  Hydrophilic surface: 232.9893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.