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NANOSIN-ZINC01507339

 MMsINC code: MMs02195427
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1ccc(OCCn2ncnc2)cc1
InChI:   InChI=1/C10H10BrN3O/c11-9-1-3-10(4-2-9)15-6-5-14-8-12-7-13-14/h1-4,7-8H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -2.8125  SlogP: 2.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031402  Sterimol/B1: 2.5504  Sterimol/B2: 2.59959  Sterimol/B3: 3.17466
  Sterimol/B4: 5.27959  Sterimol/L: 14.8234 
 
 Surface and Volume Properties
  Accessible surface: 452.691  Positive charged surface: 257.067  Negative charged surface: 195.623  Volume: 213.375
  Hydrophobic surface: 371.888  Hydrophilic surface: 80.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.