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PUBCHEM-ZINC03734113

 MMsINC code: MMs03062769
Type: Neutral
Formula: C14H16BrN3
SMILES:   Brc1ccc(-n2nc(c3CCNc23)CCC)cc1
InChI:   InChI=1/C14H16BrN3/c1-2-3-13-12-8-9-16-14(12)18(17-13)11-6-4-10(15)5-7-11/h4-7,16H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -3.95115  SlogP: 3.55524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699753  Sterimol/B1: 2.4237  Sterimol/B2: 2.64555  Sterimol/B3: 3.42103
  Sterimol/B4: 7.47593  Sterimol/L: 15.6979 
 
 Surface and Volume Properties
  Accessible surface: 518.48  Positive charged surface: 304.867  Negative charged surface: 213.614  Volume: 266.75
  Hydrophobic surface: 449.886  Hydrophilic surface: 68.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.