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PUBCHEM-ZINC06093352

 MMsINC code: MMs03539590
Type: Neutral
Formula: C16H16N6
SMILES:   [nH]1c2c(ccc(c2)C(N)=N)c(N)c1-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H16N6/c17-13-11-6-5-10(16(20)21)7-12(11)22-14(13)8-1-3-9(4-2-8)15(18)19/h1-7,22H,17H2,(H3,18,19)(H3,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.346 g/mol  logS: -4.6966  SlogP: 1.98524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193565  Sterimol/B1: 2.097  Sterimol/B2: 2.88945  Sterimol/B3: 3.37494
  Sterimol/B4: 5.70399  Sterimol/L: 17.9779 
 
 Surface and Volume Properties
  Accessible surface: 521.052  Positive charged surface: 309.233  Negative charged surface: 206.204  Volume: 278.25
  Hydrophobic surface: 227.836  Hydrophilic surface: 293.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03539591
PUBCHEM-ZINC06093352