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IBS-ZINC02331291

 MMsINC code: MMs01834536
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(CC)c1cc2c3N=CN(CCCO)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C15H17N3O3/c1-2-21-10-4-5-12-11(8-10)13-14(17-12)15(20)18(9-16-13)6-3-7-19/h4-5,8-9,17,19H,2-3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.80138  SlogP: 2.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233477  Sterimol/B1: 2.44454  Sterimol/B2: 3.18518  Sterimol/B3: 3.20722
  Sterimol/B4: 5.87663  Sterimol/L: 18.9624 
 
 Surface and Volume Properties
  Accessible surface: 538.997  Positive charged surface: 372.723  Negative charged surface: 160.297  Volume: 270.5
  Hydrophobic surface: 357.341  Hydrophilic surface: 181.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.