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PUBCHEM-ZINC05397247

 MMsINC code: MMs03257641
Type: Tautomer
Formula: C16H17N3O2
SMILES:   O=C1C2C(=NC=3C(C2c2[nH]cnc2)C(=O)CCC=3)CCC1
InChI:   InChI=1/C16H17N3O2/c20-12-5-1-3-9-14(12)16(11-7-17-8-18-11)15-10(19-9)4-2-6-13(15)21/h3,7-8,14-16H,1-2,4-6H2,(H,17,18)/t14-,15+,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -1.40073  SlogP: 2.1801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214985  Sterimol/B1: 2.53097  Sterimol/B2: 4.12238  Sterimol/B3: 5.22885
  Sterimol/B4: 5.26677  Sterimol/L: 11.9395 
 
 Surface and Volume Properties
  Accessible surface: 449.863  Positive charged surface: 320.42  Negative charged surface: 129.442  Volume: 260.75
  Hydrophobic surface: 333.417  Hydrophilic surface: 116.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03257639
PUBCHEM-ZINC05397247