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NCID-ZINC01720854

 MMsINC code: MMs02345759
Type: Neutral
Formula: C14H11N3O4
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)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=50.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -2.94645  SlogP: 1.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10895  Sterimol/B1: 2.34712  Sterimol/B2: 5.16617  Sterimol/B3: 5.4943
  Sterimol/B4: 5.79695  Sterimol/L: 12.6096 
 
 Surface and Volume Properties
  Accessible surface: 467.819  Positive charged surface: 257.589  Negative charged surface: 205.65  Volume: 243.25
  Hydrophobic surface: 208.946  Hydrophilic surface: 258.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02345760
NCID-ZINC01720854