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NCID-ZINC02025342

 MMsINC code: MMs02378120
Type: Ionized
Formula: C9H10N3O6-
SMILES:   O=C1NC(=O)NC(=C1)C[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C9H11N3O6/c13-6-1-5(10-9(18)11-6)2-12(3-7(14)15)4-8(16)17/h1H,2-4H2,(H,14,15)(H,16,17)(H2,10,11,13,18)/p-1

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Potential Energy
Epot(MMFF94)=-6.39854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.194 g/mol  logS: -1.09793  SlogP: -5.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135389  Sterimol/B1: 2.49569  Sterimol/B2: 4.24648  Sterimol/B3: 4.52183
  Sterimol/B4: 6.22728  Sterimol/L: 10.5044 
 
 Surface and Volume Properties
  Accessible surface: 409.906  Positive charged surface: 211.998  Negative charged surface: 197.908  Volume: 204.25
  Hydrophobic surface: 109.109  Hydrophilic surface: 300.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02378119
NCID-ZINC02025342