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PUBCHEM-ZINC04238659

 MMsINC code: MMs03106279
Type: Neutral
Formula: C18H19N5O3
SMILES:   O1CCCC1CN1c2nc(ncc2N=CC1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C18H19N5O3/c1-25-13-5-2-4-12(8-13)21-18-20-9-15-17(22-18)23(16(24)10-19-15)11-14-6-3-7-26-14/h2,4-5,8-10,14H,3,6-7,11H2,1H3,(H,20,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.96824  SlogP: 2.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812629  Sterimol/B1: 2.60988  Sterimol/B2: 5.35918  Sterimol/B3: 5.6669
  Sterimol/B4: 5.77049  Sterimol/L: 15.7076 
 
 Surface and Volume Properties
  Accessible surface: 602.696  Positive charged surface: 465.63  Negative charged surface: 137.066  Volume: 323.875
  Hydrophobic surface: 475.391  Hydrophilic surface: 127.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.