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NCID-ZINC01619301

 MMsINC code: MMs02267876
Type: Neutral
Formula: C10H13N3O5
SMILES:   O=C1NC(=O)N(C=C1)CC(=O)NCC(OCC)=O
InChI:   InChI=1/C10H13N3O5/c1-2-18-9(16)5-11-8(15)6-13-4-3-7(14)12-10(13)17/h3-4H,2,5-6H2,1H3,(H,11,15)(H,12,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.23 g/mol  logS: -1.21501  SlogP: -1.2688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472465  Sterimol/B1: 2.37066  Sterimol/B2: 3.60752  Sterimol/B3: 4.012
  Sterimol/B4: 4.03343  Sterimol/L: 17.31 
 
 Surface and Volume Properties
  Accessible surface: 478.803  Positive charged surface: 307.073  Negative charged surface: 171.73  Volume: 221.25
  Hydrophobic surface: 238.452  Hydrophilic surface: 240.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.