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NCID-ZINC05614789

 MMsINC code: MMs02480520
Type: Neutral
Formula: C19H22N9+3
SMILES:   [NH2+]=C(Nc1cc2c([n+](ncc2N)C)cc1)Nc1cc2c([n+](ncc2N)C)cc1
InChI:   InChI=1/C19H19N9/c1-27-17-5-3-11(7-13(17)15(20)9-23-27)25-19(22)26-12-4-6-18-14(8-12)16(21)10-24-28(18)2/h3-10,20-21H,1-2H3,(H3,22,25,26)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.448 g/mol  logS: -3.77214  SlogP: -0.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397133  Sterimol/B1: 2.67571  Sterimol/B2: 4.16664  Sterimol/B3: 4.28541
  Sterimol/B4: 6.46267  Sterimol/L: 18.5237 
 
 Surface and Volume Properties
  Accessible surface: 649  Positive charged surface: 510.914  Negative charged surface: 127.086  Volume: 358.125
  Hydrophobic surface: 357.383  Hydrophilic surface: 291.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 7
  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


MMs02480521
NCID-ZINC05614789