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PUBCHEM-ZINC04202359

MMsINC code: MMs03098736

Type: Ionized
Formula: C7H7N2O2-
SMILES:   O=C([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)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.145 g/mol  logS: -0.04795  SlogP: -1.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117154  Sterimol/B1: 2.82999  Sterimol/B2: 3.15599  Sterimol/B3: 3.15677
  Sterimol/B4: 4.21187  Sterimol/L: 10.4567 
 
 Surface and Volume Properties
  Accessible surface: 321.401  Positive charged surface: 187.491  Negative charged surface: 133.91  Volume: 138.875
  Hydrophobic surface: 168.246  Hydrophilic surface: 153.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03098735
PUBCHEM-ZINC04202359