MMsINC Database Search


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MMsINC code: MMs00336524

Type: Neutral
Formula: C₂₂H₁₅N₅O₄

SMILES:

O(c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)c1ncc([N+](=O)[O
-])cc1

InChI:

InChI=1/C22H15N5O4/c1-30-20-11-14(6-8-19(20)31-21-9-7-16(13-24-21)27(28)29)10-15(12-23)22-25-17-4-2-3-5-18(17)26-22/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)=128.115 kcal/mol

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

Topological Properties
Globularity: 0.0733911	Sterimol/B1: 2.22378	Sterimol/B2: 3.03233	Sterimol/B3: 6.7848
Sterimol/B4: 7.72156	Sterimol/L: 21.2833

Surface and Volume Properties
Accessible surface: 684.13	Positive charged surface: 380.679	Negative charged surface: 303.451	Volume: 368
Hydrophobic surface: 501.679	Hydrophilic surface: 182.451

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.