MMsINC Database Search


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MMsINC code: MMs01899305

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H15N3O4/c26-20-11-4-3-10-19(20)24-21(23-18-9-2-1-8-17(18)22(24)27)13-12-15-6-5-7-16(14-15)25(28)29/h1-14,26H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.468 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.61132	SlogP: 4.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0562263	Sterimol/B1: 3.5265	Sterimol/B2: 3.71638	Sterimol/B3: 4.1082
Sterimol/B4: 9.64887	Sterimol/L: 16.9611

Surface and Volume Properties
Accessible surface: 624.453	Positive charged surface: 290.703	Negative charged surface: 333.75	Volume: 347.125
Hydrophobic surface: 467.24	Hydrophilic surface: 157.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.