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PUBCHEM-ZINC01414554

 MMsINC code: MMs02803185
Type: Neutral
Formula: C12H10N6O2
SMILES:   O=C1n2c(N=NN1c1ccccc1)c(nc2)C(=O)NC
InChI:   InChI=1/C12H10N6O2/c1-13-11(19)9-10-15-16-18(8-5-3-2-4-6-8)12(20)17(10)7-14-9/h2-7H,1H3,(H,13,19)

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Potential Energy
Epot(MMFF94)=73.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.252 g/mol  logS: -2.76952  SlogP: 1.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227329  Sterimol/B1: 2.57238  Sterimol/B2: 2.93964  Sterimol/B3: 3.00245
  Sterimol/B4: 5.37615  Sterimol/L: 16.7072 
 
 Surface and Volume Properties
  Accessible surface: 477.334  Positive charged surface: 292.003  Negative charged surface: 185.331  Volume: 235.25
  Hydrophobic surface: 373.936  Hydrophilic surface: 103.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.