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KEYORGANICS-ZINC04060816

MMsINC code: MMs02120769

Type: Neutral
Formula: C15H17N3O
SMILES:   O(C)c1cnc(nc1N1CCCC1)-c1ccccc1
InChI:   InChI=1/C15H17N3O/c1-19-13-11-16-14(12-7-3-2-4-8-12)17-15(13)18-9-5-6-10-18/h2-4,7-8,11H,5-6,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -3.81483  SlogP: 2.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393628  Sterimol/B1: 2.04155  Sterimol/B2: 3.14153  Sterimol/B3: 3.15944
  Sterimol/B4: 8.84002  Sterimol/L: 13.4739 
 
 Surface and Volume Properties
  Accessible surface: 494.995  Positive charged surface: 362.156  Negative charged surface: 127.302  Volume: 258.125
  Hydrophobic surface: 451.013  Hydrophilic surface: 43.982
 
 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.