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PUBCHEM-ZINC03954223

 MMsINC code: MMs03085136
Type: Neutral
Formula: C18H18N4O4
SMILES:   OC(C(O)C(O)C(O)c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H18N4O4/c23-13(15(25)17-19-9-5-1-2-6-10(9)20-17)14(24)16(26)18-21-11-7-3-4-8-12(11)22-18/h1-8,13-16,23-26H,(H,19,20)(H,21,22)/t13-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -2.81922  SlogP: 1.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044378  Sterimol/B1: 3.25628  Sterimol/B2: 3.42073  Sterimol/B3: 3.79209
  Sterimol/B4: 4.24654  Sterimol/L: 19.9895 
 
 Surface and Volume Properties
  Accessible surface: 601.649  Positive charged surface: 357.077  Negative charged surface: 244.571  Volume: 320.125
  Hydrophobic surface: 396.701  Hydrophilic surface: 204.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.