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NCID-ZINC01701742

 MMsINC code: MMs02331217
Type: Neutral
Formula: C10H17N3O4
SMILES:   O=C1NC(=O)NC=C1NCC(OCC)OCC
InChI:   InChI=1/C10H17N3O4/c1-3-16-8(17-4-2)6-11-7-5-12-10(15)13-9(7)14/h5,8,11H,3-4,6H2,1-2H3,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -1.06597  SlogP: -0.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127888  Sterimol/B1: 2.31479  Sterimol/B2: 3.11169  Sterimol/B3: 4.51282
  Sterimol/B4: 7.81246  Sterimol/L: 13.8659 
 
 Surface and Volume Properties
  Accessible surface: 485.08  Positive charged surface: 346.568  Negative charged surface: 138.512  Volume: 224.75
  Hydrophobic surface: 270.268  Hydrophilic surface: 214.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.