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MAYBRIDGE-ZINC01041069

 MMsINC code: MMs02154099
Type: Neutral
Formula: C16H21N4+
SMILES:   [nH+]1c2cc(C)c(cc2n2c1N=C(N)C=C2C(CC)C)C
InChI:   InChI=1/C16H20N4/c1-5-9(2)13-8-15(17)19-16-18-12-6-10(3)11(4)7-14(12)20(13)16/h6-9H,5H2,1-4H3,(H2,17,18,19)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.70902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -5.27296  SlogP: 2.96154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598501  Sterimol/B1: 2.04479  Sterimol/B2: 2.20649  Sterimol/B3: 4.40149
  Sterimol/B4: 8.95273  Sterimol/L: 13.0174 
 
 Surface and Volume Properties
  Accessible surface: 514.176  Positive charged surface: 365.966  Negative charged surface: 148.211  Volume: 279.25
  Hydrophobic surface: 328.902  Hydrophilic surface: 185.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02154100
MAYBRIDGE-ZINC01041069