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KEYORGANICS-ZINC04051077

 MMsINC code: MMs02119201
Type: Neutral
Formula: C14H17N3O4
SMILES:   O1c2cccnc2NC(=O)C1(C(=O)NCC1OCCC1)C
InChI:   InChI=1/C14H17N3O4/c1-14(12(18)16-8-9-4-3-7-20-9)13(19)17-11-10(21-14)5-2-6-15-11/h2,5-6,9H,3-4,7-8H2,1H3,(H,16,18)(H,15,17,19)/t9-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -2.03411  SlogP: 0.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685311  Sterimol/B1: 2.19782  Sterimol/B2: 3.08616  Sterimol/B3: 4.76447
  Sterimol/B4: 6.45712  Sterimol/L: 15.7173 
 
 Surface and Volume Properties
  Accessible surface: 518.857  Positive charged surface: 373.521  Negative charged surface: 145.336  Volume: 263.625
  Hydrophobic surface: 372.562  Hydrophilic surface: 146.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.