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ENAMINE-ZINC01667962

 MMsINC code: MMs01243231
Type: Neutral
Formula: C12H13N6+
SMILES:   [nH+]1c2ncnc(N(N)Cc3ccccc3)c2[nH]c1
InChI:   InChI=1/C12H12N6/c13-18(6-9-4-2-1-3-5-9)12-10-11(15-7-14-10)16-8-17-12/h1-5,7-8H,6,13H2,(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)=51.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.278 g/mol  logS: -3.3031  SlogP: 0.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126311  Sterimol/B1: 2.18152  Sterimol/B2: 4.26904  Sterimol/B3: 4.56469
  Sterimol/B4: 4.97093  Sterimol/L: 13.2326 
 
 Surface and Volume Properties
  Accessible surface: 455.084  Positive charged surface: 341.681  Negative charged surface: 113.403  Volume: 232.875
  Hydrophobic surface: 244.707  Hydrophilic surface: 210.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01243232
ENAMINE-ZINC01667962