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CHEMDIV-ZINC00236900

 MMsINC code: MMs00844979
Type: Neutral
Formula: C16H17N6+
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1CCc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C16H16N6/c17-9-1-3-11-13(7-9)21-15(19-11)5-6-16-20-12-4-2-10(18)8-14(12)22-16/h1-4,7-8H,5-6,17-18H2,(H,19,21)(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.354 g/mol  logS: -3.16969  SlogP: 1.80784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034275  Sterimol/B1: 2.55932  Sterimol/B2: 3.19721  Sterimol/B3: 3.82003
  Sterimol/B4: 4.14244  Sterimol/L: 19.3056 
 
 Surface and Volume Properties
  Accessible surface: 566.783  Positive charged surface: 407.704  Negative charged surface: 159.078  Volume: 282
  Hydrophobic surface: 328.251  Hydrophilic surface: 238.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00844980
CHEMDIV-ZINC00236900