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PUBCHEM-ZINC06816587

 MMsINC code: MMs03867027
Type: Neutral
Formula: C17H18N6O4
SMILES:   O1C(CO)C(n2nc(nn2)-c2ccccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N6O4/c1-10-8-22(17(26)18-16(10)25)14-7-12(13(9-24)27-14)23-20-15(19-21-23)11-5-3-2-4-6-11/h2-6,8,12-14,24H,7,9H2,1H3,(H,18,25,26)/t12-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.369 g/mol  logS: -2.82004  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139551  Sterimol/B1: 2.53689  Sterimol/B2: 3.15447  Sterimol/B3: 6.4112
  Sterimol/B4: 7.04381  Sterimol/L: 16.9286 
 
 Surface and Volume Properties
  Accessible surface: 606.506  Positive charged surface: 365.079  Negative charged surface: 241.427  Volume: 325
  Hydrophobic surface: 395.79  Hydrophilic surface: 210.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.