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PUBCHEM-ZINC05643856

 MMsINC code: MMs03333043
Type: Neutral
Formula: C15H20N4O2
SMILES:   OC(=O)c1cc2ncnc(NCCN(CC)CC)c2cc1
InChI:   InChI=1/C15H20N4O2/c1-3-19(4-2)8-7-16-14-12-6-5-11(15(20)21)9-13(12)17-10-18-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.76385  SlogP: 2.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434622  Sterimol/B1: 2.78596  Sterimol/B2: 4.05213  Sterimol/B3: 4.46051
  Sterimol/B4: 5.65633  Sterimol/L: 16.8279 
 
 Surface and Volume Properties
  Accessible surface: 550.597  Positive charged surface: 387.812  Negative charged surface: 158.017  Volume: 283.5
  Hydrophobic surface: 328.822  Hydrophilic surface: 221.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.