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PUBCHEM-ZINC00478099

 MMsINC code: MMs02688718
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(CC)c1ccccc1C1=NC(=O)c2n(nc(c2N1)CCC)C
InChI:   InChI=1/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.85029  SlogP: 3.14297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297622  Sterimol/B1: 2.46426  Sterimol/B2: 3.26243  Sterimol/B3: 3.80442
  Sterimol/B4: 8.43132  Sterimol/L: 15.3197 
 
 Surface and Volume Properties
  Accessible surface: 570.343  Positive charged surface: 406.779  Negative charged surface: 163.565  Volume: 304
  Hydrophobic surface: 450.444  Hydrophilic surface: 119.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.