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NCID-ZINC05066834

 MMsINC code: MMs02436790
Type: Neutral
Formula: C18H17N6+
SMILES:   [nH+]1c2nc(nc(NC(c3ccccc3)c3ccccc3)c2[nH]c1)N
InChI:   InChI=1/C18H16N6/c19-18-23-16-15(20-11-21-16)17(24-18)22-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H4,19,20,21,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.376 g/mol  logS: -5.41369  SlogP: 2.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243494  Sterimol/B1: 2.4904  Sterimol/B2: 3.39001  Sterimol/B3: 5.60768
  Sterimol/B4: 9.28462  Sterimol/L: 13.7639 
 
 Surface and Volume Properties
  Accessible surface: 574.247  Positive charged surface: 393.559  Negative charged surface: 180.689  Volume: 311.25
  Hydrophobic surface: 362.109  Hydrophilic surface: 212.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02436791
NCID-ZINC05066834