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NCID-ZINC01603818

 MMsINC code: MMs02256431
Type: Neutral
Formula: C12H20N5+
SMILES:   [nH+]1c2nc(nc(N(CC)CC)c2[nH]c1)C(C)C
InChI:   InChI=1/C12H19N5/c1-5-17(6-2)12-9-11(14-7-13-9)15-10(16-12)8(3)4/h7-8H,5-6H2,1-4H3,(H,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -2.73647  SlogP: 1.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12191  Sterimol/B1: 2.96625  Sterimol/B2: 4.24913  Sterimol/B3: 5.43283
  Sterimol/B4: 6.07355  Sterimol/L: 12.6133 
 
 Surface and Volume Properties
  Accessible surface: 478.534  Positive charged surface: 392.62  Negative charged surface: 85.9141  Volume: 243.25
  Hydrophobic surface: 279.336  Hydrophilic surface: 199.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02256432
NCID-ZINC01603818