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OTAVA-ZINC03946790

 MMsINC code: MMs02582178
Type: Neutral
Formula: C11H11N5O2
SMILES:   Oc1ccccc1\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C11H11N5O2/c1-7-10(13-11(18)16-14-7)15-12-6-8-4-2-3-5-9(8)17/h2-6,17H,1H3,(H2,13,15,16,18)/b12-6+

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Potential Energy
Epot(MMFF94)=93.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -2.42584  SlogP: 0.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00613366  Sterimol/B1: 1.99078  Sterimol/B2: 2.19165  Sterimol/B3: 2.51956
  Sterimol/B4: 7.07254  Sterimol/L: 14.0526 
 
 Surface and Volume Properties
  Accessible surface: 458.057  Positive charged surface: 278.203  Negative charged surface: 179.853  Volume: 220.875
  Hydrophobic surface: 259.64  Hydrophilic surface: 198.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.