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PUBCHEM-ZINC03706097

 MMsINC code: MMs03051605
Type: Neutral
Formula: C14H16N4O2
SMILES:   O(C)c1ccc(OC)cc1-c1nc(nc2NCCc12)N
InChI:   InChI=1/C14H16N4O2/c1-19-8-3-4-11(20-2)10(7-8)12-9-5-6-16-13(9)18-14(15)17-12/h3-4,7H,5-6H2,1-2H3,(H3,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.308 g/mol  logS: -3.39789  SlogP: 1.71097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114838  Sterimol/B1: 2.74654  Sterimol/B2: 3.20712  Sterimol/B3: 4.35428
  Sterimol/B4: 7.8265  Sterimol/L: 12.6768 
 
 Surface and Volume Properties
  Accessible surface: 510.705  Positive charged surface: 415.725  Negative charged surface: 92.5668  Volume: 258.25
  Hydrophobic surface: 331.919  Hydrophilic surface: 178.786
 
 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.