MMsINC Database Search


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MMsINC code: MMs00781658

Type: Neutral
Formula: C₂₂H₁₅N₅O₄

SMILES:

O(c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2)c1ncc([N+](=O)
[O-])cc1

InChI:

InChI=1/C22H15N5O4/c1-30-18-7-8-19-20(11-18)26-22(25-19)15(12-23)10-14-2-5-17(6-3-14)31-21-9-4-16(13-24-21)27(28)29/h2-11,13H,1H3,(H,25,26)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.301 kcal/mol

Physical Properties
Molecular Weight: 413.393 g/mol	logS: -5.94708	SlogP: 4.73118	Reactive groups: 0

Topological Properties
Globularity: 0.0808485	Sterimol/B1: 2.48755	Sterimol/B2: 4.22067	Sterimol/B3: 4.54097
Sterimol/B4: 11.8168	Sterimol/L: 16.9447

Surface and Volume Properties
Accessible surface: 666.759	Positive charged surface: 380.575	Negative charged surface: 286.184	Volume: 367.375
Hydrophobic surface: 469.557	Hydrophilic surface: 197.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.