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CHEMDIV-ZINC06937014

 MMsINC code: MMs01064968
Type: Neutral
Formula: C14H21N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n3CCCCc3nc12)C
InChI:   InChI=1/C14H20N6/c1-18-6-8-19(9-7-18)13-12-14(16-10-15-13)20-5-3-2-4-11(20)17-12/h10H,2-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.364 g/mol  logS: -2.04619  SlogP: -0.23633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366019  Sterimol/B1: 2.64588  Sterimol/B2: 2.93816  Sterimol/B3: 3.60268
  Sterimol/B4: 6.94689  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 512.943  Positive charged surface: 472.676  Negative charged surface: 40.2676  Volume: 272.25
  Hydrophobic surface: 387.149  Hydrophilic surface: 125.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01064969
CHEMDIV-ZINC06937014