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AURORAFEINCHEMIE-ZINC05442826

 MMsINC code: MMs00475381
Type: Neutral
Formula: C15H16N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CCC(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C15H16N4O4/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)16-17-19/h1-2,4-5,12H,3,6-9H2,(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.25144  SlogP: 1.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581884  Sterimol/B1: 3.12258  Sterimol/B2: 3.23874  Sterimol/B3: 4.26116
  Sterimol/B4: 4.98417  Sterimol/L: 16.8696 
 
 Surface and Volume Properties
  Accessible surface: 546.008  Positive charged surface: 329.036  Negative charged surface: 216.972  Volume: 281.5
  Hydrophobic surface: 405.932  Hydrophilic surface: 140.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475382
AURORAFEINCHEMIE-ZINC05442826