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IBS-ZINC05572921

 MMsINC code: MMs01956456
Type: Neutral
Formula: C17H18N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C17H18N4O/c1-13-11-16(20-7-9-22-10-8-20)21-17(19-13)15(12-18-21)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.88111  SlogP: 2.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530392  Sterimol/B1: 1.969  Sterimol/B2: 2.9025  Sterimol/B3: 3.54003
  Sterimol/B4: 8.35498  Sterimol/L: 16.0246 
 
 Surface and Volume Properties
  Accessible surface: 534.563  Positive charged surface: 381.67  Negative charged surface: 152.893  Volume: 287.125
  Hydrophobic surface: 492.508  Hydrophilic surface: 42.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.