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PUBCHEM-ZINC02022010

 MMsINC code: MMs02857028
Type: Neutral
Formula: C14H14N4O2
SMILES:   O(C)c1ncnc2n(cnc12)-c1ccc(cc1)CCO
InChI:   InChI=1/C14H14N4O2/c1-20-14-12-13(15-8-16-14)18(9-17-12)11-4-2-10(3-5-11)6-7-19/h2-5,8-9,19H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.38394  SlogP: 1.35887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323094  Sterimol/B1: 2.7887  Sterimol/B2: 3.27706  Sterimol/B3: 4.24106
  Sterimol/B4: 4.45656  Sterimol/L: 17.7213 
 
 Surface and Volume Properties
  Accessible surface: 508.182  Positive charged surface: 382.939  Negative charged surface: 125.243  Volume: 256.375
  Hydrophobic surface: 361.382  Hydrophilic surface: 146.8
 
 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.