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PUBCHEM-ZINC06091553

 MMsINC code: MMs03537579
Type: Ionized
Formula: C9H14N3O4+
SMILES:   O1C(CO)C([NH3+])CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H13N3O4/c10-5-3-8(16-6(5)4-13)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)=2.62832 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: 0.188348  Sterimol/B1: 2.85764  Sterimol/B2: 3.48774  Sterimol/B3: 4.10746
  Sterimol/B4: 4.74534  Sterimol/L: 11.9543 
 
 Surface and Volume Properties
  Accessible surface: 406.973  Positive charged surface: 283.871  Negative charged surface: 123.101  Volume: 200.125
  Hydrophobic surface: 181.126  Hydrophilic surface: 225.847
 
 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:


MMs03537578
PUBCHEM-ZINC06091553