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NCID-ZINC01703493

 MMsINC code: MMs02332524
Type: Ionized
Formula: C17H19N4O4-
SMILES:   O=C(NC(C(C)C)C(=O)NC(C(=O)[O-])C)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/p-1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -2.46995  SlogP: -0.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973641  Sterimol/B1: 2.04461  Sterimol/B2: 3.66937  Sterimol/B3: 4.489
  Sterimol/B4: 7.71918  Sterimol/L: 17.3891 
 
 Surface and Volume Properties
  Accessible surface: 590.507  Positive charged surface: 343.392  Negative charged surface: 247.115  Volume: 322.75
  Hydrophobic surface: 354.982  Hydrophilic surface: 235.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02332523
NCID-ZINC01703493