MMsINC Database Search


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MMsINC code: MMs03363448

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

Oc1[nH]c2c(cccc2)c1N=NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H15N3O2/c25-20(16-12-10-15(11-13-16)14-6-2-1-3-7-14)24-23-19-17-8-4-5-9-18(17)22-21(19)26/h1-13,22,26H/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.1 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.27462	SlogP: 5.4646	Reactive groups: 0

Topological Properties
Globularity: 0.000617712	Sterimol/B1: 2.12801	Sterimol/B2: 2.13967	Sterimol/B3: 3.49606
Sterimol/B4: 5.42674	Sterimol/L: 20.6455

Surface and Volume Properties
Accessible surface: 605.743	Positive charged surface: 287.026	Negative charged surface: 302.007	Volume: 322.125
Hydrophobic surface: 499.251	Hydrophilic surface: 106.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.