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APOLLO-ZINC01264703

 MMsINC code: MMs00049136
Type: Neutral
Formula: C6H8N2O2
SMILES:   OC(=O)CCn1ccnc1
InChI:   InChI=1/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.75779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: 0.23913  SlogP: 0.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974108  Sterimol/B1: 2.356  Sterimol/B2: 2.98803  Sterimol/B3: 3.22968
  Sterimol/B4: 4.19441  Sterimol/L: 11.3352 
 
 Surface and Volume Properties
  Accessible surface: 320.324  Positive charged surface: 227.322  Negative charged surface: 93.0021  Volume: 131.125
  Hydrophobic surface: 183.555  Hydrophilic surface: 136.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00049137
APOLLO-ZINC01264703