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PUBCHEM-ZINC01101996

 MMsINC code: MMs02770432
Type: Neutral
Formula: C7H9N3O2
SMILES:   OC(=O)c1nc(N(C)C)cnc1
InChI:   InChI=1/C7H9N3O2/c1-10(2)6-4-8-3-5(9-6)7(11)12/h3-4H,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: 0.77041  SlogP: 0.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257281  Sterimol/B1: 2.33449  Sterimol/B2: 2.49006  Sterimol/B3: 3.80375
  Sterimol/B4: 4.19249  Sterimol/L: 11.0816 
 
 Surface and Volume Properties
  Accessible surface: 355.817  Positive charged surface: 288.408  Negative charged surface: 67.409  Volume: 153.75
  Hydrophobic surface: 217.901  Hydrophilic surface: 137.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02770433
PUBCHEM-ZINC01101996