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IBS-ZINC05452315

 MMsINC code: MMs01949065
Type: Neutral
Formula: C16H17N3O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1cc(ccc1C)C)C
InChI:   InChI=1/C16H17N3O2/c1-8-4-5-9(2)11(6-8)12-7-13(20)19-15-14(12)16(21)18-10(3)17-15/h4-6,12H,7H2,1-3H3,(H2,17,18,19,20,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.89341  SlogP: 1.66674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285508  Sterimol/B1: 1.969  Sterimol/B2: 2.69496  Sterimol/B3: 5.9039
  Sterimol/B4: 7.74126  Sterimol/L: 12.5277 
 
 Surface and Volume Properties
  Accessible surface: 494.793  Positive charged surface: 304.994  Negative charged surface: 189.799  Volume: 266.5
  Hydrophobic surface: 347.549  Hydrophilic surface: 147.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.