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CHEMBLOCK-ZINC00085444

 MMsINC code: MMs00495244
Type: Neutral
Formula: C14H15N4+
SMILES:   [nH+]1c2n(N=C(C)C(=N2)C)cc1-c1ccc(cc1)C
InChI:   InChI=1/C14H14N4/c1-9-4-6-12(7-5-9)13-8-18-14(16-13)15-10(2)11(3)17-18/h4-8H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -4.4868  SlogP: 2.60762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140069  Sterimol/B1: 2.56595  Sterimol/B2: 2.6016  Sterimol/B3: 3.98041
  Sterimol/B4: 4.012  Sterimol/L: 15.4671 
 
 Surface and Volume Properties
  Accessible surface: 483.677  Positive charged surface: 319.523  Negative charged surface: 164.154  Volume: 244.125
  Hydrophobic surface: 377.241  Hydrophilic surface: 106.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00495245
CHEMBLOCK-ZINC00085444