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IBS-ZINC05451579

 MMsINC code: MMs01948329
Type: Neutral
Formula: C16H17N3O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccc(cc1C)C)C
InChI:   InChI=1/C16H17N3O2/c1-8-4-5-11(9(2)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)=30.6167 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: 0.263995  Sterimol/B1: 2.18164  Sterimol/B2: 3.15899  Sterimol/B3: 6.1846
  Sterimol/B4: 6.58826  Sterimol/L: 13.8155 
 
 Surface and Volume Properties
  Accessible surface: 495.219  Positive charged surface: 305.807  Negative charged surface: 189.412  Volume: 267.875
  Hydrophobic surface: 342.753  Hydrophilic surface: 152.466
 
 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.