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OAKWOOD-ZINC04294371

 MMsINC code: MMs02551962
Type: Neutral
Formula: C10H7Br2N3O2
SMILES:   Brc1cc(Br)cc2c1ncnc2NCC(O)=O
InChI:   InChI=1/C10H7Br2N3O2/c11-5-1-6-9(7(12)2-5)14-4-15-10(6)13-3-8(16)17/h1-2,4H,3H2,(H,16,17)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=40.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.993 g/mol  logS: -4.41876  SlogP: 2.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760386  Sterimol/B1: 2.37366  Sterimol/B2: 2.37544  Sterimol/B3: 4.55215
  Sterimol/B4: 6.61884  Sterimol/L: 14.1659 
 
 Surface and Volume Properties
  Accessible surface: 468.405  Positive charged surface: 195.236  Negative charged surface: 267.634  Volume: 237.25
  Hydrophobic surface: 294.685  Hydrophilic surface: 173.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02551963
OAKWOOD-ZINC04294371