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PUBCHEM-ZINC05854300

 MMsINC code: MMs03418715
Type: Neutral
Formula: C16H18N6O2
SMILES:   O(C)c1cc(NCc2cc3c(nc(nc3N)N)nc2)ccc1OC
InChI:   InChI=1/C16H18N6O2/c1-23-12-4-3-10(6-13(12)24-2)19-7-9-5-11-14(17)21-16(18)22-15(11)20-8-9/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.36 g/mol  logS: -4.13322  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689832  Sterimol/B1: 2.2094  Sterimol/B2: 4.31729  Sterimol/B3: 4.60528
  Sterimol/B4: 7.32604  Sterimol/L: 18.8454 
 
 Surface and Volume Properties
  Accessible surface: 586.804  Positive charged surface: 446.968  Negative charged surface: 134.301  Volume: 304.25
  Hydrophobic surface: 349.099  Hydrophilic surface: 237.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.