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IBS-ZINC02441416

 MMsINC code: MMs01865584
Type: Neutral
Formula: C7H18N4+2
SMILES:   [NH2+]=C(N)N1CC[NH+](CC1)CC
InChI:   InChI=1/C7H16N4/c1-2-10-3-5-11(6-4-10)7(8)9/h2-6H2,1H3,(H3,8,9)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.43559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: -0.13025  SlogP: -3.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918688  Sterimol/B1: 3.09463  Sterimol/B2: 3.11973  Sterimol/B3: 3.29605
  Sterimol/B4: 4.30619  Sterimol/L: 12.0957 
 
 Surface and Volume Properties
  Accessible surface: 372.752  Positive charged surface: 331.748  Negative charged surface: 41.0043  Volume: 174.125
  Hydrophobic surface: 203.417  Hydrophilic surface: 169.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs01865586
IBS-ZINC02441416


MMs01865585
IBS-ZINC02441416