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PUBCHEM-ZINC04202358

 MMsINC code: MMs03098733
Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)C(N)c1ccncc1
InChI:   InChI=1/C7H8N2O2/c8-6(7(10)11)5-1-3-9-4-2-5/h1-4,6H,8H2,(H,10,11)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: 0.2125  SlogP: 0.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258474  Sterimol/B1: 2.34769  Sterimol/B2: 2.71173  Sterimol/B3: 3.55186
  Sterimol/B4: 4.50508  Sterimol/L: 9.10564 
 
 Surface and Volume Properties
  Accessible surface: 324.685  Positive charged surface: 224.092  Negative charged surface: 100.593  Volume: 139.75
  Hydrophobic surface: 164.444  Hydrophilic surface: 160.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03098734
PUBCHEM-ZINC04202358