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PUBCHEM-ZINC01451701

 MMsINC code: MMs02806996
Type: Neutral
Formula: C15H15N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)c2c1cc(cc2)C
InChI:   InChI=1/C15H15N3O2/c1-11-3-4-12-13(9-11)15(20)18(14(12)19)7-2-6-17-8-5-16-10-17/h3-5,8-10H,2,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.90299  SlogP: 2.14422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783767  Sterimol/B1: 2.91931  Sterimol/B2: 3.27067  Sterimol/B3: 4.5792
  Sterimol/B4: 5.28291  Sterimol/L: 16.1212 
 
 Surface and Volume Properties
  Accessible surface: 512.446  Positive charged surface: 337.255  Negative charged surface: 175.19  Volume: 258.875
  Hydrophobic surface: 397.261  Hydrophilic surface: 115.185
 
 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.