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MAYBRIDGE-ZINC04307633

 MMsINC code: MMs02165123
Type: Ionized
Formula: C13H15N4O3-
SMILES:   O=C(NNc1ncccc1C#N)CC(CC(=O)[O-])(C)C
InChI:   InChI=1/C13H16N4O3/c1-13(2,7-11(19)20)6-10(18)16-17-12-9(8-14)4-3-5-15-12/h3-5H,6-7H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=59.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -1.94065  SlogP: -0.047316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430672  Sterimol/B1: 2.39395  Sterimol/B2: 4.37005  Sterimol/B3: 4.91737
  Sterimol/B4: 5.46245  Sterimol/L: 15.9256 
 
 Surface and Volume Properties
  Accessible surface: 512.924  Positive charged surface: 305.01  Negative charged surface: 207.913  Volume: 259.625
  Hydrophobic surface: 259.671  Hydrophilic surface: 253.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02165122
MAYBRIDGE-ZINC04307633