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NCID-ZINC01585612

 MMsINC code: MMs02241949
Type: Neutral
Formula: C20H18N9+
SMILES:   [nH+]1cc[nH]c1-c1cc2[nH]c(cc2cc1)-c1ccc(Nc2nc(nc(n2)N)N)cc1
InChI:   InChI=1/C20H17N9/c21-18-27-19(22)29-20(28-18)25-14-5-3-11(4-6-14)15-9-12-1-2-13(10-16(12)26-15)17-23-7-8-24-17/h1-10,26H,(H,23,24)(H5,21,22,25,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.427 g/mol  logS: -7.26807  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00789282  Sterimol/B1: 2.42666  Sterimol/B2: 2.46381  Sterimol/B3: 3.15547
  Sterimol/B4: 7.37776  Sterimol/L: 22.5683 
 
 Surface and Volume Properties
  Accessible surface: 672.426  Positive charged surface: 474.383  Negative charged surface: 192.132  Volume: 359.125
  Hydrophobic surface: 319.209  Hydrophilic surface: 353.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02241950
NCID-ZINC01585612