MMsINC Database Search


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MMsINC code: MMs00845535

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)c1ccc(cc1)C#N)cc2

InChI:

InChI=1/C17H11N3O3/c1-20-16(22)13-7-6-12(8-14(13)17(20)23)19-15(21)11-4-2-10(9-18)3-5-11/h2-8H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9195 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -4.25565	SlogP: 2.03638	Reactive groups: 0

Topological Properties
Globularity: 0.0129376	Sterimol/B1: 2.50217	Sterimol/B2: 2.91819	Sterimol/B3: 3.44129
Sterimol/B4: 4.94405	Sterimol/L: 18.9542

Surface and Volume Properties
Accessible surface: 530.905	Positive charged surface: 294.252	Negative charged surface: 236.652	Volume: 277.375
Hydrophobic surface: 328.561	Hydrophilic surface: 202.344

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.