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PUBCHEM-ZINC03802740

 MMsINC code: MMs03076729
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OCc3ccccc3)c2nc1)N
InChI:   InChI=1/C17H19N5O4/c18-17-20-15-14(16(21-17)25-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)26-13/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21)/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -3.78701  SlogP: 0.9901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563978  Sterimol/B1: 2.50632  Sterimol/B2: 3.59197  Sterimol/B3: 3.8611
  Sterimol/B4: 8.09551  Sterimol/L: 17.9129 
 
 Surface and Volume Properties
  Accessible surface: 633.394  Positive charged surface: 447.849  Negative charged surface: 185.545  Volume: 320.375
  Hydrophobic surface: 380.032  Hydrophilic surface: 253.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.