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APOLLO-ZINC00154075

 MMsINC code: MMs00044226
Type: Neutral
Formula: C9H14BrN4+
SMILES:   Brc1cnc(nc1)N1CCC[NH2+]CC1
InChI:   InChI=1/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.143 g/mol  logS: -2.00044  SlogP: 0.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18553  Sterimol/B1: 2.78141  Sterimol/B2: 3.08564  Sterimol/B3: 3.54578
  Sterimol/B4: 5.14852  Sterimol/L: 12.4422 
 
 Surface and Volume Properties
  Accessible surface: 419.361  Positive charged surface: 311.411  Negative charged surface: 107.951  Volume: 212
  Hydrophobic surface: 341.8  Hydrophilic surface: 77.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00044227
APOLLO-ZINC00154075