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ENAMINE-ZINC06602933

 MMsINC code: MMs01684168
Type: Neutral
Formula: C10H12BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)NNC(=O)C(C)C
InChI:   InChI=1/C10H12BrN3O2/c1-6(2)9(15)13-14-10(16)7-3-8(11)5-12-4-7/h3-6H,1-2H3,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.129 g/mol  logS: -2.05865  SlogP: 1.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231484  Sterimol/B1: 2.55961  Sterimol/B2: 2.60596  Sterimol/B3: 3.4127
  Sterimol/B4: 4.6852  Sterimol/L: 15.7816 
 
 Surface and Volume Properties
  Accessible surface: 465.69  Positive charged surface: 250.143  Negative charged surface: 215.547  Volume: 227.375
  Hydrophobic surface: 318.753  Hydrophilic surface: 146.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.