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CHEMDIV-ZINC04101703

 MMsINC code: MMs00926342
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)N1CCCCC1
InChI:   InChI=1/C13H16N4O2/c18-12(15-6-2-1-3-7-15)9-17-13(19)11-5-4-8-16(11)10-14-17/h4-5,8,10H,1-3,6-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -1.37502  SlogP: 0.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836114  Sterimol/B1: 3.36472  Sterimol/B2: 3.4405  Sterimol/B3: 3.99388
  Sterimol/B4: 4.73045  Sterimol/L: 15.5419 
 
 Surface and Volume Properties
  Accessible surface: 483.801  Positive charged surface: 329.338  Negative charged surface: 154.463  Volume: 245.625
  Hydrophobic surface: 351.651  Hydrophilic surface: 132.15
 
 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.