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CHEMDIV-ZINC00213840

 MMsINC code: MMs00841263
Type: Neutral
Formula: C11H16N5+
SMILES:   [nH+]1c2ncnc(N3CC(CCC3)C)c2[nH]c1
InChI:   InChI=1/C11H15N5/c1-8-3-2-4-16(5-8)11-9-10(13-6-12-9)14-7-15-11/h6-8H,2-5H2,1H3,(H,12,13,14,15)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -2.64214  SlogP: 1.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834257  Sterimol/B1: 2.33595  Sterimol/B2: 2.47524  Sterimol/B3: 4.02755
  Sterimol/B4: 6.85618  Sterimol/L: 11.9334 
 
 Surface and Volume Properties
  Accessible surface: 433.525  Positive charged surface: 373.442  Negative charged surface: 60.0824  Volume: 216.125
  Hydrophobic surface: 241.742  Hydrophilic surface: 191.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs00841264
CHEMDIV-ZINC00213840