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ENAMINE-ZINC03166250

 MMsINC code: MMs01292702
Type: Tautomer
Formula: C12H11N5O3
SMILES:   Oc1nnc(cc1N)C(=O)N\N=C/c1ccc(O)cc1
InChI:   InChI=1/C12H11N5O3/c13-9-5-10(15-17-11(9)19)12(20)16-14-6-7-1-3-8(18)4-2-7/h1-6,18H,(H2,13,15)(H,16,20)(H,17,19)/b14-6-

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Potential Energy
Epot(MMFF94)=130.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -1.73399  SlogP: 0.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238862  Sterimol/B1: 2.16577  Sterimol/B2: 3.3322  Sterimol/B3: 4.62502
  Sterimol/B4: 4.69595  Sterimol/L: 14.7779 
 
 Surface and Volume Properties
  Accessible surface: 487.616  Positive charged surface: 286.999  Negative charged surface: 200.617  Volume: 237.25
  Hydrophobic surface: 193.956  Hydrophilic surface: 293.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01292701
ENAMINE-ZINC03166250