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PUBCHEM-ZINC05729680

 MMsINC code: MMs03361864
Type: Neutral
Formula: C16H14N5O2+
SMILES:   Oc1ccc(cc1)C1[N+]=2c3c(cccc3)C(=O)NC=2NC(=N1)N
InChI:   InChI=1/C16H13N5O2/c17-15-18-13(9-5-7-10(22)8-6-9)21-12-4-2-1-3-11(12)14(23)19-16(21)20-15/h1-8,13H,(H4,17,18,19,20,22,23)/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-24.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.321 g/mol  logS: -3.7671  SlogP: 0.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147691  Sterimol/B1: 2.41998  Sterimol/B2: 3.38042  Sterimol/B3: 4.29607
  Sterimol/B4: 9.36224  Sterimol/L: 11.9208 
 
 Surface and Volume Properties
  Accessible surface: 497.917  Positive charged surface: 319.02  Negative charged surface: 178.897  Volume: 272.75
  Hydrophobic surface: 251.267  Hydrophilic surface: 246.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.