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ENAMINE-ZINC06025188

 MMsINC code: MMs01649966
Type: Tautomer
Formula: C21H17N5O3
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H17N5O3/c1-13-10-19(26(25-13)21-22-15-4-2-3-5-16(15)23-21)24-20(27)9-7-14-6-8-17-18(11-14)29-12-28-17/h2-11H,12H2,1H3,(H,22,23)(H,24,27)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.399 g/mol  logS: -5.61579  SlogP: 3.43762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035564  Sterimol/B1: 2.1063  Sterimol/B2: 2.27867  Sterimol/B3: 2.7654
  Sterimol/B4: 11.9563  Sterimol/L: 19.3878 
 
 Surface and Volume Properties
  Accessible surface: 665.423  Positive charged surface: 387.382  Negative charged surface: 278.042  Volume: 354.25
  Hydrophobic surface: 527.023  Hydrophilic surface: 138.4
 
 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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Parent related molecule:


MMs01649965
ENAMINE-ZINC06025188