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NCID-ZINC05579321

 MMsINC code: MMs02477568
Type: Neutral
Formula: C11H16N4O6
SMILES:   O1C(CNC(=O)NO)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N4O6/c1-5-4-15(11(19)13-9(5)17)8-2-6(16)7(21-8)3-12-10(18)14-20/h4,6-8,16,20H,2-3H2,1H3,(H2,12,14,18)(H,13,17,19)/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.964 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: 0.0780217  Sterimol/B1: 2.29543  Sterimol/B2: 2.66126  Sterimol/B3: 4.28265
  Sterimol/B4: 8.76126  Sterimol/L: 14.2642 
 
 Surface and Volume Properties
  Accessible surface: 501.192  Positive charged surface: 322.993  Negative charged surface: 178.199  Volume: 250.375
  Hydrophobic surface: 192.476  Hydrophilic surface: 308.716
 
 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.