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NCID-ZINC05579300

 MMsINC code: MMs02477551
Type: Neutral
Formula: C12H18N4O6
SMILES:   O1C(CO)C(NC(=O)N(O)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H18N4O6/c1-6-4-16(12(20)14-10(6)18)9-3-7(8(5-17)22-9)13-11(19)15(2)21/h4,7-9,17,21H,3,5H2,1-2H3,(H,13,19)(H,14,18,20)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.298 g/mol  logS: -0.31263  SlogP: -1.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062164  Sterimol/B1: 2.6992  Sterimol/B2: 4.14078  Sterimol/B3: 5.3411
  Sterimol/B4: 5.68023  Sterimol/L: 15.7182 
 
 Surface and Volume Properties
  Accessible surface: 541.148  Positive charged surface: 378.393  Negative charged surface: 162.755  Volume: 271.5
  Hydrophobic surface: 284.712  Hydrophilic surface: 256.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.