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NANOSIN-ZINC01505033

 MMsINC code: MMs02194762
Type: Neutral
Formula: C9H8Br2N2O
SMILES:   Brc1cc2N(C)C(=O)N(c2cc1Br)C
InChI:   InChI=1/C9H8Br2N2O/c1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.984 g/mol  logS: -3.57535  SlogP: 3.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319266  Sterimol/B1: 2.11843  Sterimol/B2: 2.51183  Sterimol/B3: 2.51315
  Sterimol/B4: 7.08981  Sterimol/L: 11.2736 
 
 Surface and Volume Properties
  Accessible surface: 419.245  Positive charged surface: 206.013  Negative charged surface: 213.232  Volume: 216.375
  Hydrophobic surface: 376.133  Hydrophilic surface: 43.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.