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IBS-ZINC00181167

MMsINC code: MMs01731384

Type: Neutral
Formula: C19H19N5O2
SMILES:   O(CC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccncc1
InChI:   InChI=1/C19H19N5O2/c1-3-26-16-6-4-15(5-7-16)17-12-18(23-22-17)19(25)24-21-13(2)14-8-10-20-11-9-14/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.394 g/mol  logS: -3.9479  SlogP: 3.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292455  Sterimol/B1: 2.37507  Sterimol/B2: 2.51599  Sterimol/B3: 4.1195
  Sterimol/B4: 5.12117  Sterimol/L: 22.7077 
 
 Surface and Volume Properties
  Accessible surface: 640.209  Positive charged surface: 404.005  Negative charged surface: 236.204  Volume: 335.75
  Hydrophobic surface: 475.382  Hydrophilic surface: 164.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.