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CHEMBRIDGE-ZINC00298132

 MMsINC code: MMs00603346
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\N(C)C)cc1
InChI:   InChI=1/C10H10BrN3O/c1-14(2)13-9-7-5-6(11)3-4-8(7)12-10(9)15/h3-5H,1-2H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=76.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -2.99875  SlogP: 1.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813062  Sterimol/B1: 2.16558  Sterimol/B2: 4.23295  Sterimol/B3: 4.50357
  Sterimol/B4: 5.03356  Sterimol/L: 12.4093 
 
 Surface and Volume Properties
  Accessible surface: 430.642  Positive charged surface: 257.416  Negative charged surface: 173.227  Volume: 210.125
  Hydrophobic surface: 356.259  Hydrophilic surface: 74.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.