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PUBCHEM-ZINC06536367

 MMsINC code: MMs03787251
Type: Neutral
Formula: C18H18N6O
SMILES:   o1c(ccc1-c1ccc(N=C(N)N)cc1)-c1ccc(N=C(N)N)cc1
InChI:   InChI=1/C18H18N6O/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.383 g/mol  logS: -6.47401  SlogP: 2.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019984  Sterimol/B1: 2.3288  Sterimol/B2: 3.53502  Sterimol/B3: 3.94208
  Sterimol/B4: 5.27554  Sterimol/L: 20.6332 
 
 Surface and Volume Properties
  Accessible surface: 607.816  Positive charged surface: 395.119  Negative charged surface: 212.697  Volume: 318.875
  Hydrophobic surface: 335.222  Hydrophilic surface: 272.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03787252
PUBCHEM-ZINC06536367