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NCID-ZINC01567628

 MMsINC code: MMs02228654
Type: Neutral
Formula: C18H24N8+2
SMILES:   [NH2+]=C(NN\C(=C/C=C(/NNC(=[NH2+])c1ncccc1)\C)\C)c1ncccc1
InChI:   InChI=1/C18H22N8/c1-13(23-25-17(19)15-7-3-5-11-21-15)9-10-14(2)24-26-18(20)16-8-4-6-12-22-16/h3-12,23-24H,1-2H3,(H2,19,25)(H2,20,26)/p+2/b13-9-,14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.446 g/mol  logS: -2.16582  SlogP: -1.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324219  Sterimol/B1: 2.22161  Sterimol/B2: 2.52185  Sterimol/B3: 5.13259
  Sterimol/B4: 5.55811  Sterimol/L: 22.5132 
 
 Surface and Volume Properties
  Accessible surface: 679.595  Positive charged surface: 466.958  Negative charged surface: 212.636  Volume: 351.5
  Hydrophobic surface: 495.681  Hydrophilic surface: 183.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02228655
NCID-ZINC01567628