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IBS-ZINC01051540

 MMsINC code: MMs01760586
Type: Neutral
Formula: C13H9Br2N3O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C13H9Br2N3O2/c14-9-5-8(6-10(15)12(9)19)7-17-18-13(20)11-3-1-2-4-16-11/h1-7,19H,(H,18,20)/b17-7+

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Potential Energy
Epot(MMFF94)=85.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.042 g/mol  logS: -4.25176  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119768  Sterimol/B1: 2.11724  Sterimol/B2: 2.31046  Sterimol/B3: 4.41782
  Sterimol/B4: 5.38739  Sterimol/L: 17.0551 
 
 Surface and Volume Properties
  Accessible surface: 552.504  Positive charged surface: 244.045  Negative charged surface: 308.46  Volume: 281.125
  Hydrophobic surface: 424.582  Hydrophilic surface: 127.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.