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IBS-ZINC05562391

MMsINC code: MMs01956196

Type: Ionized
Formula: C17H12N3O2-
SMILES:   O=C([O-])c1ccc(N\N=C\c2c3ncccc3ccc2)cc1
InChI:   InChI=1/C17H13N3O2/c21-17(22)13-6-8-15(9-7-13)20-19-11-14-4-1-3-12-5-2-10-18-16(12)14/h1-11,20H,(H,21,22)/p-1/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.302 g/mol  logS: -3.8253  SlogP: 2.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000150178  Sterimol/B1: 2.097  Sterimol/B2: 2.2206  Sterimol/B3: 2.84191
  Sterimol/B4: 7.24724  Sterimol/L: 16.8198 
 
 Surface and Volume Properties
  Accessible surface: 530.344  Positive charged surface: 287.027  Negative charged surface: 238.032  Volume: 276.875
  Hydrophobic surface: 386.433  Hydrophilic surface: 143.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01956195
IBS-ZINC05562391