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NCID-ZINC04726618

 MMsINC code: MMs02398546
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)CN(N=O)C(CC)C
InChI:   InChI=1/C6H12N2O3/c1-3-5(2)8(7-11)4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.64286  SlogP: 0.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2143  Sterimol/B1: 2.05152  Sterimol/B2: 2.54243  Sterimol/B3: 4.68845
  Sterimol/B4: 5.46322  Sterimol/L: 10.4538 
 
 Surface and Volume Properties
  Accessible surface: 340.307  Positive charged surface: 205.533  Negative charged surface: 134.775  Volume: 152
  Hydrophobic surface: 211.459  Hydrophilic surface: 128.848
 
 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


MMs02398547
NCID-ZINC04726618