MMsINC Database Search


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MMsINC code: MMs02642953

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C20H17N3O2/c24-20(23-22-14-17-10-6-7-13-21-17)18-11-4-5-12-19(18)25-15-16-8-2-1-3-9-16/h1-14H,15H2,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.019 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.25121	SlogP: 3.6909	Reactive groups: 0

Topological Properties
Globularity: 0.0334233	Sterimol/B1: 2.55264	Sterimol/B2: 3.61706	Sterimol/B3: 3.61984
Sterimol/B4: 10.9842	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 632.337	Positive charged surface: 377.17	Negative charged surface: 255.167	Volume: 323.5
Hydrophobic surface: 535.732	Hydrophilic surface: 96.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.