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ASINEX-ZINC00298378

 MMsINC code: MMs00112793
Type: Neutral
Formula: C14H10BrN3O
SMILES:   Brc1cc(\C=N\c2cc3c([nH]nc3)cc2)c(O)cc1
InChI:   InChI=1/C14H10BrN3O/c15-11-1-4-14(19)10(5-11)7-16-12-2-3-13-9(6-12)8-17-18-13/h1-8,19H,(H,17,18)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.158 g/mol  logS: -4.32078  SlogP: 3.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025206  Sterimol/B1: 2.097  Sterimol/B2: 3.13206  Sterimol/B3: 3.9328
  Sterimol/B4: 5.16875  Sterimol/L: 15.7628 
 
 Surface and Volume Properties
  Accessible surface: 498.827  Positive charged surface: 252.872  Negative charged surface: 240.144  Volume: 255.25
  Hydrophobic surface: 388.559  Hydrophilic surface: 110.268
 
 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: no related molecules available.