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CHEMDIV-ZINC00433131

 MMsINC code: MMs00853580
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)c1nccnc1
InChI:   InChI=1/C14H15N3O2/c1-19-12-4-2-11(3-5-12)6-7-17-14(18)13-10-15-8-9-16-13/h2-5,8-10H,6-7H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.0474  SlogP: 1.45767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046447  Sterimol/B1: 2.75537  Sterimol/B2: 3.07485  Sterimol/B3: 3.77718
  Sterimol/B4: 4.27128  Sterimol/L: 18.4482 
 
 Surface and Volume Properties
  Accessible surface: 513.346  Positive charged surface: 386.039  Negative charged surface: 127.307  Volume: 251.625
  Hydrophobic surface: 419.05  Hydrophilic surface: 94.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.