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NCID-ZINC01690182

 MMsINC code: MMs02322515
Type: Ionized
Formula: C7H10BrN2O4-
SMILES:   BrC(C(=O)NC(CC(=O)N)C(=O)[O-])C
InChI:   InChI=1/C7H11BrN2O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/p-1/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.071 g/mol  logS: -1.60062  SlogP: -1.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11715  Sterimol/B1: 2.78395  Sterimol/B2: 3.42131  Sterimol/B3: 4.22388
  Sterimol/B4: 5.33799  Sterimol/L: 10.9959 
 
 Surface and Volume Properties
  Accessible surface: 410.665  Positive charged surface: 187.97  Negative charged surface: 222.696  Volume: 192.875
  Hydrophobic surface: 110.039  Hydrophilic surface: 300.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02322514
NCID-ZINC01690182