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PUBCHEM-ZINC04202359

 MMsINC code: MMs03098735
Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)C(N)c1cccnc1
InChI:   InChI=1/C7H8N2O2/c8-6(7(10)11)5-2-1-3-9-4-5/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)=45.9509 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: 0.212209  Sterimol/B1: 2.72511  Sterimol/B2: 2.95779  Sterimol/B3: 3.27733
  Sterimol/B4: 4.15178  Sterimol/L: 9.74481 
 
 Surface and Volume Properties
  Accessible surface: 323.813  Positive charged surface: 214.367  Negative charged surface: 109.447  Volume: 141.125
  Hydrophobic surface: 165.462  Hydrophilic surface: 158.351
 
 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


MMs03098736
PUBCHEM-ZINC04202359