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IBS-ZINC00538093

MMsINC code: MMs01750080

Type: Neutral
Formula: C17H20N4O
SMILES:   O1C(CN(CC1C)c1ncnc2c3c([nH]c12)cccc3C)C
InChI:   InChI=1/C17H20N4O/c1-10-5-4-6-13-14(10)15-16(20-13)17(19-9-18-15)21-7-11(2)22-12(3)8-21/h4-6,9,11-12,20H,7-8H2,1-3H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -4.05161  SlogP: 3.03312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428767  Sterimol/B1: 3.107  Sterimol/B2: 3.6224  Sterimol/B3: 3.87978
  Sterimol/B4: 6.52565  Sterimol/L: 15.4952 
 
 Surface and Volume Properties
  Accessible surface: 540.905  Positive charged surface: 379.889  Negative charged surface: 155.729  Volume: 291.375
  Hydrophobic surface: 415.748  Hydrophilic surface: 125.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.