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NCID-ZINC05579257

 MMsINC code: MMs02477527
Type: Neutral
Formula: C11H16N4O6
SMILES:   O1C(CO)C(NC(=O)NO)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N4O6/c1-5-3-15(11(19)13-9(5)17)8-2-6(7(4-16)21-8)12-10(18)14-20/h3,6-8,16,20H,2,4H2,1H3,(H2,12,14,18)(H,13,17,19)/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.271 g/mol  logS: -0.41862  SlogP: -1.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124581  Sterimol/B1: 2.63233  Sterimol/B2: 3.98807  Sterimol/B3: 5.01502
  Sterimol/B4: 6.66128  Sterimol/L: 14.7867 
 
 Surface and Volume Properties
  Accessible surface: 511.314  Positive charged surface: 334.339  Negative charged surface: 176.975  Volume: 251.125
  Hydrophobic surface: 209.206  Hydrophilic surface: 302.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.