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AURORAFEINCHEMIE-ZINC02331310

 MMsINC code: MMs00452594
Type: Neutral
Formula: C16H20N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C16H20N4O4/c1-9(2)8-13(16(23)24)17-14(21)10(3)20-15(22)11-6-4-5-7-12(11)18-19-20/h4-7,9-10,13H,8H2,1-3H3,(H,17,21)(H,23,24)/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -3.80976  SlogP: 2.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100971  Sterimol/B1: 2.59267  Sterimol/B2: 3.95006  Sterimol/B3: 4.11735
  Sterimol/B4: 6.86407  Sterimol/L: 16.5536 
 
 Surface and Volume Properties
  Accessible surface: 572.98  Positive charged surface: 333.882  Negative charged surface: 239.098  Volume: 310.25
  Hydrophobic surface: 374.845  Hydrophilic surface: 198.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00452595
AURORAFEINCHEMIE-ZINC02331310