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ENAMINE-ZINC00983319

 MMsINC code: MMs01237055
Type: Neutral
Formula: C10H9Br2N3O
SMILES:   Brc1cc(Br)ccc1C(O)Cn1ncnc1
InChI:   InChI=1/C10H9Br2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=47.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.01 g/mol  logS: -3.62353  SlogP: 2.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601666  Sterimol/B1: 2.46423  Sterimol/B2: 2.94946  Sterimol/B3: 3.12909
  Sterimol/B4: 6.11218  Sterimol/L: 14.6205 
 
 Surface and Volume Properties
  Accessible surface: 457.762  Positive charged surface: 202.486  Negative charged surface: 255.276  Volume: 238
  Hydrophobic surface: 354.104  Hydrophilic surface: 103.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.