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CHEMDIV-ZINC04992317

 MMsINC code: MMs00977373
Type: Ionized
Formula: C16H22N3O2-
SMILES:   O=C([O-])CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C
InChI:   InChI=1/C16H23N3O2/c1-9-12(7-8-13(20)21)10(2)17-15-14(9)11(3)18-19(15)16(4,5)6/h7-8H2,1-6H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -3.7961  SlogP: 2.10553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866149  Sterimol/B1: 3.24084  Sterimol/B2: 3.29068  Sterimol/B3: 4.04987
  Sterimol/B4: 7.27868  Sterimol/L: 15.0271 
 
 Surface and Volume Properties
  Accessible surface: 531.157  Positive charged surface: 333.647  Negative charged surface: 192.199  Volume: 293.5
  Hydrophobic surface: 383.446  Hydrophilic surface: 147.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00977372
CHEMDIV-ZINC04992317