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PUBCHEM-ZINC06548112

 MMsINC code: MMs03791255
Type: Neutral
Formula: C15H16N4O4
SMILES:   O1Nc2c(N1)c(Oc1ccc(cc1)CC(N)C(O)=O)ccc2N
InChI:   InChI=1/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=207.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.3558  SlogP: 1.69947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442296  Sterimol/B1: 2.46501  Sterimol/B2: 3.65795  Sterimol/B3: 4.23495
  Sterimol/B4: 4.87475  Sterimol/L: 16.6828 
 
 Surface and Volume Properties
  Accessible surface: 541.861  Positive charged surface: 360.917  Negative charged surface: 180.944  Volume: 279
  Hydrophobic surface: 272.227  Hydrophilic surface: 269.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.