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CHEMBRIDGE-ZINC02483188

 MMsINC code: MMs00710359
Type: Neutral
Formula: C14H17N3O
SMILES:   O(c1ccccc1)c1ncnc(N(CC)CC)c1
InChI:   InChI=1/C14H17N3O/c1-3-17(4-2)13-10-14(16-11-15-13)18-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.2748  SlogP: 3.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612313  Sterimol/B1: 2.35288  Sterimol/B2: 2.95282  Sterimol/B3: 3.48618
  Sterimol/B4: 6.57561  Sterimol/L: 14.7736 
 
 Surface and Volume Properties
  Accessible surface: 498.393  Positive charged surface: 345.151  Negative charged surface: 153.242  Volume: 250.625
  Hydrophobic surface: 389.248  Hydrophilic surface: 109.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.