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IFLAB-ZINC02712758

 MMsINC code: MMs01999672
Type: Neutral
Formula: C10H15N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)N(CCO)CC
InChI:   InChI=1/C10H15N3O4/c1-2-13(3-4-14)9(16)6-7-5-8(15)12-10(17)11-7/h5,14H,2-4,6H2,1H3,(H2,11,12,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.63355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.78502  SlogP: -1.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12462  Sterimol/B1: 2.20317  Sterimol/B2: 3.1944  Sterimol/B3: 3.83607
  Sterimol/B4: 7.37933  Sterimol/L: 12.0218 
 
 Surface and Volume Properties
  Accessible surface: 447.861  Positive charged surface: 307.155  Negative charged surface: 140.706  Volume: 217.25
  Hydrophobic surface: 208.75  Hydrophilic surface: 239.111
 
 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.