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PUBCHEM-ZINC06524807

 MMsINC code: MMs03782854
Type: Ionized
Formula: C9H14N3O4+
SMILES:   O1C(C[NH3+])C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H13N3O4/c10-4-6-5(13)3-8(16-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/p+1/t5-,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.228 g/mol  logS: -0.14547  SlogP: -2.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178978  Sterimol/B1: 2.73053  Sterimol/B2: 3.74703  Sterimol/B3: 4.22839
  Sterimol/B4: 4.28628  Sterimol/L: 11.8508 
 
 Surface and Volume Properties
  Accessible surface: 406.033  Positive charged surface: 295.115  Negative charged surface: 110.918  Volume: 197.75
  Hydrophobic surface: 176.923  Hydrophilic surface: 229.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03782853
PUBCHEM-ZINC06524807