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PUBCHEM-ZINC06229506

 MMsINC code: MMs03624443
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(CCCCCC(=O)Nn2cnnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c22-14(19-20-10-17-18-11-20)8-2-1-5-9-21-15(23)12-6-3-4-7-13(12)16(21)24/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -2.9933  SlogP: 1.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408249  Sterimol/B1: 3.0258  Sterimol/B2: 3.3111  Sterimol/B3: 4.68437
  Sterimol/B4: 4.94904  Sterimol/L: 19.7879 
 
 Surface and Volume Properties
  Accessible surface: 586.27  Positive charged surface: 370.583  Negative charged surface: 215.687  Volume: 297.625
  Hydrophobic surface: 412.355  Hydrophilic surface: 173.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.