MMsINC Database Search


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MMsINC code: MMs01583693

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(\C(=C/c1ncccc1)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-20(15-8-2-1-3-9-15)17(14-16-10-6-7-13-22-16)21-23-18-11-4-5-12-19(18)24-21/h1-14H,(H,23,24)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8883 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -4.8873	SlogP: 4.3814	Reactive groups: 1

Topological Properties
Globularity: 0.177934	Sterimol/B1: 2.94069	Sterimol/B2: 5.352	Sterimol/B3: 5.80362
Sterimol/B4: 6.47763	Sterimol/L: 14.2017

Surface and Volume Properties
Accessible surface: 568.138	Positive charged surface: 321.661	Negative charged surface: 246.477	Volume: 317.625
Hydrophobic surface: 503.597	Hydrophilic surface: 64.541

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.