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PUBCHEM-ZINC06481498

 MMsINC code: MMs03757864
Type: Neutral
Formula: C13H20BrN4+
SMILES:   Brc1[n+]2cccnc2[nH]c1CN(CCC)CCC
InChI:   InChI=1/C13H19BrN4/c1-3-7-17(8-4-2)10-11-12(14)18-9-5-6-15-13(18)16-11/h5-6,9H,3-4,7-8,10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=32.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.235 g/mol  logS: -3.43422  SlogP: 2.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734198  Sterimol/B1: 2.20948  Sterimol/B2: 2.55753  Sterimol/B3: 3.84842
  Sterimol/B4: 8.42747  Sterimol/L: 14.4412 
 
 Surface and Volume Properties
  Accessible surface: 511.027  Positive charged surface: 350.156  Negative charged surface: 160.871  Volume: 278.375
  Hydrophobic surface: 388.591  Hydrophilic surface: 122.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03757865
PUBCHEM-ZINC06481498