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CHEMDIV-ZINC02719630

 MMsINC code: MMs00885877
Type: Neutral
Formula: C13H12N5+
SMILES:   [nH+]1c2ncnc(N3CCc4c3cccc4)c2[nH]c1
InChI:   InChI=1/C13H11N5/c1-2-4-10-9(3-1)5-6-18(10)13-11-12(15-7-14-11)16-8-17-13/h1-4,7-8H,5-6H2,(H,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.274 g/mol  logS: -3.69395  SlogP: 1.46617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01881  Sterimol/B1: 2.21824  Sterimol/B2: 3.00117  Sterimol/B3: 4.56811
  Sterimol/B4: 5.01914  Sterimol/L: 13.6039 
 
 Surface and Volume Properties
  Accessible surface: 439.072  Positive charged surface: 327.555  Negative charged surface: 111.517  Volume: 226.5
  Hydrophobic surface: 277.519  Hydrophilic surface: 161.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00885878
CHEMDIV-ZINC02719630