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PUBCHEM-ZINC06484210

 MMsINC code: MMs03760428
Type: Neutral
Formula: C18H19N5O4
SMILES:   O1C(CCC1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1)CO
InChI:   InChI=1/C18H19N5O4/c1-26-12-4-2-11(3-5-12)18(25)22-16-15-17(20-9-19-16)23(10-21-15)14-7-6-13(8-24)27-14/h2-5,9-10,13-14,24H,6-8H2,1H3,(H,19,20,22,25)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.381 g/mol  logS: -4.07079  SlogP: 1.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193484  Sterimol/B1: 2.06941  Sterimol/B2: 3.10256  Sterimol/B3: 3.54865
  Sterimol/B4: 8.37906  Sterimol/L: 19.5302 
 
 Surface and Volume Properties
  Accessible surface: 634.127  Positive charged surface: 471.042  Negative charged surface: 163.084  Volume: 332.25
  Hydrophobic surface: 437.222  Hydrophilic surface: 196.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.