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NCID-ZINC05368309

 MMsINC code: MMs02454702
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(N(N=O)C)CC(C)C
InChI:   InChI=1/C7H14N2O3/c1-5(2)4-6(7(10)11)9(3)8-12/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -1.34609  SlogP: 1.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317973  Sterimol/B1: 2.94796  Sterimol/B2: 4.3055  Sterimol/B3: 4.33482
  Sterimol/B4: 4.82517  Sterimol/L: 9.6139 
 
 Surface and Volume Properties
  Accessible surface: 366.978  Positive charged surface: 233.056  Negative charged surface: 133.922  Volume: 168.875
  Hydrophobic surface: 239.929  Hydrophilic surface: 127.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02454703
NCID-ZINC05368309