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PEAKDALE-ZINC01736543

 MMsINC code: MMs02614135
Type: Neutral
Formula: C7H10BrN3O
SMILES:   Brc1cnc(nc1)NCCCO
InChI:   InChI=1/C7H10BrN3O/c8-6-4-10-7(11-5-6)9-2-1-3-12/h4-5,12H,1-3H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.081 g/mol  logS: -1.77556  SlogP: 1.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217904  Sterimol/B1: 2.37429  Sterimol/B2: 2.37651  Sterimol/B3: 2.54295
  Sterimol/B4: 4.50779  Sterimol/L: 14.7337 
 
 Surface and Volume Properties
  Accessible surface: 403.219  Positive charged surface: 264.066  Negative charged surface: 139.153  Volume: 181
  Hydrophobic surface: 294.165  Hydrophilic surface: 109.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.