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ASINEX-ZINC02106570

 MMsINC code: MMs00263853
Type: Ionized
Formula: C9H10N3O5-
SMILES:   O=C1NC(=O)NC(=C1)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C9H11N3O5/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.195 g/mol  logS: -1.2244  SlogP: -2.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517887  Sterimol/B1: 2.61489  Sterimol/B2: 3.06938  Sterimol/B3: 3.88958
  Sterimol/B4: 5.39285  Sterimol/L: 14.9198 
 
 Surface and Volume Properties
  Accessible surface: 441.007  Positive charged surface: 244.061  Negative charged surface: 196.946  Volume: 199
  Hydrophobic surface: 139.001  Hydrophilic surface: 302.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00263852
ASINEX-ZINC02106570