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IBS-ZINC00532448

MMsINC code: MMs01748243

Type: Neutral
Formula: C17H13N5O2
SMILES:   O(C)c1cc2[nH]c3c(N=CN(\N=C\c4cccnc4)C3=O)c2cc1
InChI:   InChI=1/C17H13N5O2/c1-24-12-4-5-13-14(7-12)21-16-15(13)19-10-22(17(16)23)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3/b20-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.324 g/mol  logS: -3.22394  SlogP: 2.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198023  Sterimol/B1: 2.35822  Sterimol/B2: 2.39089  Sterimol/B3: 3.38196
  Sterimol/B4: 4.67234  Sterimol/L: 20.4173 
 
 Surface and Volume Properties
  Accessible surface: 562.565  Positive charged surface: 375.439  Negative charged surface: 181.59  Volume: 291.75
  Hydrophobic surface: 399.493  Hydrophilic surface: 163.072
 
 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.