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PUBCHEM-ZINC00043524

 MMsINC code: MMs02629291
Type: Neutral
Formula: C10H10BrN3O2
SMILES:   Brc1ccc(NC(=O)N2CCNC2=O)cc1
InChI:   InChI=1/C10H10BrN3O2/c11-7-1-3-8(4-2-7)13-10(16)14-6-5-12-9(14)15/h1-4H,5-6H2,(H,12,15)(H,13,16)

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Potential Energy
Epot(MMFF94)=26.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.113 g/mol  logS: -2.78996  SlogP: 2.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199914  Sterimol/B1: 2.36114  Sterimol/B2: 2.46817  Sterimol/B3: 2.74984
  Sterimol/B4: 5.51141  Sterimol/L: 14.6208 
 
 Surface and Volume Properties
  Accessible surface: 438.495  Positive charged surface: 235.257  Negative charged surface: 203.238  Volume: 215
  Hydrophobic surface: 324.156  Hydrophilic surface: 114.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.