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LOPAC-ZINC01567447

 MMsINC code: MMs02125519
Type: Neutral
Formula: C6H8N2O2
SMILES:   o1nc(O)c2CCNCc12
InChI:   InChI=1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.05783  SlogP: 0.29227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140713  Sterimol/B1: 2.16933  Sterimol/B2: 2.77946  Sterimol/B3: 2.84909
  Sterimol/B4: 5.20985  Sterimol/L: 8.88821 
 
 Surface and Volume Properties
  Accessible surface: 297.845  Positive charged surface: 208.729  Negative charged surface: 89.1156  Volume: 123.625
  Hydrophobic surface: 162.045  Hydrophilic surface: 135.8
 
 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


MMs02125520
LOPAC-ZINC01567447