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IFLAB-ZINC04106452

 MMsINC code: MMs02016424
Type: Neutral
Formula: C14H15N6+
SMILES:   [nH+]1c2ncnc(N\N=C\c3ccc(cc3)CC)c2[nH]c1
InChI:   InChI=1/C14H14N6/c1-2-10-3-5-11(6-4-10)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,2H2,1H3,(H2,15,16,17,18,20)/p+1/b19-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.316 g/mol  logS: -4.36998  SlogP: 1.78037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127776  Sterimol/B1: 2.08332  Sterimol/B2: 3.45785  Sterimol/B3: 4.51349
  Sterimol/B4: 4.76436  Sterimol/L: 17.7278 
 
 Surface and Volume Properties
  Accessible surface: 533.84  Positive charged surface: 396.603  Negative charged surface: 137.237  Volume: 261.125
  Hydrophobic surface: 289.958  Hydrophilic surface: 243.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02016425
IFLAB-ZINC04106452