MMsINC Database Search


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MMsINC code: MMs00286046

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-21-20(17-13-7-8-14-18(17)22-21)24-23-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.902 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -6.20933	SlogP: 3.8804	Reactive groups: 0

Topological Properties
Globularity: 0.0237888	Sterimol/B1: 2.85351	Sterimol/B2: 2.90761	Sterimol/B3: 3.1709
Sterimol/B4: 8.90386	Sterimol/L: 16.1695

Surface and Volume Properties
Accessible surface: 565.401	Positive charged surface: 320.429	Negative charged surface: 244.972	Volume: 319.875
Hydrophobic surface: 476.223	Hydrophilic surface: 89.178

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.