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OTAVA-ZINC01799799

 MMsINC code: MMs02564217
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=C1NC(=O)N(C=C1)\C=C/NO
InChI:   InChI=1/C6H7N3O3/c10-5-1-3-9(4-2-7-12)6(11)8-5/h1-4,7,12H,(H,8,10,11)/b4-2-

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Potential Energy
Epot(MMFF94)=60.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: 0.15887  SlogP: -0.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281264  Sterimol/B1: 2.13013  Sterimol/B2: 2.54801  Sterimol/B3: 2.55267
  Sterimol/B4: 5.61904  Sterimol/L: 10.5661 
 
 Surface and Volume Properties
  Accessible surface: 330.941  Positive charged surface: 168.022  Negative charged surface: 162.919  Volume: 137.875
  Hydrophobic surface: 129.448  Hydrophilic surface: 201.493
 
 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.