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NCID-ZINC01629017

 MMsINC code: MMs02274672
Type: Neutral
Formula: C10H16N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(CCO)CO
InChI:   InChI=1/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)5-8(6-14)2-3-13/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.13459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.19703  SlogP: -0.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111302  Sterimol/B1: 2.21292  Sterimol/B2: 2.88347  Sterimol/B3: 3.92987
  Sterimol/B4: 6.24633  Sterimol/L: 12.6387 
 
 Surface and Volume Properties
  Accessible surface: 434.739  Positive charged surface: 302.744  Negative charged surface: 131.995  Volume: 209.5
  Hydrophobic surface: 228.613  Hydrophilic surface: 206.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.