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ASINEX-ZINC03155558

 MMsINC code: MMs00287172
Type: Neutral
Formula: C12H16N4O4
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(OC)=O
InChI:   InChI=1/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.16289  SlogP: -1.11143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893969  Sterimol/B1: 2.35557  Sterimol/B2: 2.98714  Sterimol/B3: 3.43396
  Sterimol/B4: 8.84333  Sterimol/L: 13.5767 
 
 Surface and Volume Properties
  Accessible surface: 504.863  Positive charged surface: 377.654  Negative charged surface: 127.209  Volume: 252.875
  Hydrophobic surface: 322.514  Hydrophilic surface: 182.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00287173
ASINEX-ZINC03155558