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AURORAFEINCHEMIE-ZINC05442826

MMsINC code: MMs00475382

Type: Ionized
Formula: C15H15N4O4-
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)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.309 g/mol  logS: -2.51189  SlogP: 0.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700999  Sterimol/B1: 3.27501  Sterimol/B2: 3.39746  Sterimol/B3: 4.49752
  Sterimol/B4: 4.9453  Sterimol/L: 16.5734 
 
 Surface and Volume Properties
  Accessible surface: 541.021  Positive charged surface: 299.12  Negative charged surface: 241.901  Volume: 280.625
  Hydrophobic surface: 398.919  Hydrophilic surface: 142.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00475381
AURORAFEINCHEMIE-ZINC05442826