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CHEMDIV-ZINC06797210

MMsINC code: MMs01025695

Type: Neutral
Formula: C17H18N4O3
SMILES:   O1CCCC1CNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C17H18N4O3/c22-15(19-10-12-4-3-9-24-12)11-21-16-13(5-1-7-18-16)20-8-2-6-14(20)17(21)23/h1-2,5-8,12H,3-4,9-11H2,(H,19,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -1.8381  SlogP: 1.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495601  Sterimol/B1: 2.58992  Sterimol/B2: 3.35593  Sterimol/B3: 3.77061
  Sterimol/B4: 8.38552  Sterimol/L: 16.6181 
 
 Surface and Volume Properties
  Accessible surface: 576.41  Positive charged surface: 386.31  Negative charged surface: 190.1  Volume: 301.75
  Hydrophobic surface: 452.455  Hydrophilic surface: 123.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.