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NCID-ZINC01614851

 MMsINC code: MMs02264643
Type: Neutral
Formula: C12H15BrN2O
SMILES:   BrCCNC(=O)NC1CC1c1ccccc1
InChI:   InChI=1/C12H15BrN2O/c13-6-7-14-12(16)15-11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,14,15,16)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.169 g/mol  logS: -2.7524  SlogP: 2.2366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737206  Sterimol/B1: 2.68412  Sterimol/B2: 3.14924  Sterimol/B3: 4.1733
  Sterimol/B4: 4.9982  Sterimol/L: 16.7934 
 
 Surface and Volume Properties
  Accessible surface: 505.743  Positive charged surface: 268.342  Negative charged surface: 237.402  Volume: 243.25
  Hydrophobic surface: 317.493  Hydrophilic surface: 188.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.