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CHEMDIV-ZINC00213838

 MMsINC code: MMs00841260
Type: Neutral
Formula: C11H16N5+
SMILES:   [nH+]1c2ncnc(N3CCC(CC3)C)c2[nH]c1
InChI:   InChI=1/C11H15N5/c1-8-2-4-16(5-3-8)11-9-10(13-6-12-9)14-7-15-11/h6-8H,2-5H2,1H3,(H,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -2.95559  SlogP: 1.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935415  Sterimol/B1: 2.42613  Sterimol/B2: 3.88359  Sterimol/B3: 4.54906
  Sterimol/B4: 5.569  Sterimol/L: 12.5874 
 
 Surface and Volume Properties
  Accessible surface: 425.06  Positive charged surface: 366.906  Negative charged surface: 58.1537  Volume: 216.625
  Hydrophobic surface: 234.534  Hydrophilic surface: 190.526
 
 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


MMs00841261
CHEMDIV-ZINC00213838