MMsINC Database Search


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MMsINC code: MMs01231698

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C21H15N3O2/c25-20-17-11-5-4-10-16(17)18(14-23-19-12-6-7-13-22-19)21(26)24(20)15-8-2-1-3-9-15/h1-14H,(H,22,23)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.102 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -4.68467	SlogP: 3.7216	Reactive groups: 0

Topological Properties
Globularity: 0.0396233	Sterimol/B1: 2.31137	Sterimol/B2: 3.41484	Sterimol/B3: 3.48673
Sterimol/B4: 10.3322	Sterimol/L: 15.5665

Surface and Volume Properties
Accessible surface: 581.146	Positive charged surface: 315.972	Negative charged surface: 265.174	Volume: 320.125
Hydrophobic surface: 498.384	Hydrophilic surface: 82.762

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

MMs01231699
ENAMINE-ZINC00497450