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PUBCHEM-ZINC05996355

 MMsINC code: MMs03480341
Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(NCCNC)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C17H17N3O/c1-18-9-10-19-17(21)14-7-4-6-13-11-12-5-2-3-8-15(12)20-16(13)14/h2-8,11,18H,9-10H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.73317  SlogP: 2.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752062  Sterimol/B1: 2.37143  Sterimol/B2: 2.40084  Sterimol/B3: 4.52395
  Sterimol/B4: 6.44159  Sterimol/L: 17.7016 
 
 Surface and Volume Properties
  Accessible surface: 544.448  Positive charged surface: 359.425  Negative charged surface: 172.513  Volume: 280.25
  Hydrophobic surface: 459.747  Hydrophilic surface: 84.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03480342
PUBCHEM-ZINC05996355