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NCID-ZINC04972278

 MMsINC code: MMs02420974
Type: Ionized
Formula: C14H10N3O4-
SMILES:   O=C1NC(=O)NC1(C)c1nc2c(cccc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C14H11N3O4/c1-14(12(20)16-13(21)17-14)10-6-8(11(18)19)7-4-2-3-5-9(7)15-10/h2-6H,1H3,(H,18,19)(H2,16,17,20,21)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.251 g/mol  logS: -3.2069  SlogP: -0.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102828  Sterimol/B1: 2.39027  Sterimol/B2: 4.86719  Sterimol/B3: 5.03424
  Sterimol/B4: 5.31743  Sterimol/L: 12.6508 
 
 Surface and Volume Properties
  Accessible surface: 469.17  Positive charged surface: 230.756  Negative charged surface: 232.705  Volume: 243.125
  Hydrophobic surface: 216.779  Hydrophilic surface: 252.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02420973
NCID-ZINC04972278