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NCID-ZINC01658925

 MMsINC code: MMs02296669
Type: Neutral
Formula: C13H16BrN3O
SMILES:   Brc1cc2N(CC)C(CCN3c2c(NC3=O)c1)C
InChI:   InChI=1/C13H16BrN3O/c1-3-16-8(2)4-5-17-12-10(15-13(17)18)6-9(14)7-11(12)16/h6-8H,3-5H2,1-2H3,(H,15,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.195 g/mol  logS: -3.52339  SlogP: 3.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100138  Sterimol/B1: 2.18758  Sterimol/B2: 3.69624  Sterimol/B3: 4.92084
  Sterimol/B4: 6.67944  Sterimol/L: 10.7137 
 
 Surface and Volume Properties
  Accessible surface: 451.975  Positive charged surface: 258.52  Negative charged surface: 193.456  Volume: 251.375
  Hydrophobic surface: 324.109  Hydrophilic surface: 127.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.