MMsINC Database Search


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MMsINC code: MMs01366828

Type: Neutral
Formula: C₁₈H₁₁N₃O₃

SMILES:

O=C1NC(=O)c2c1c(NC(=O)\C(=C/c1ccccc1)\C#N)ccc2

InChI:

InChI=1/C18H11N3O3/c19-10-12(9-11-5-2-1-3-6-11)16(22)20-14-8-4-7-13-15(14)18(24)21-17(13)23/h1-9H,(H,20,22)(H,21,23,24)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3453 kcal/mol

Physical Properties
Molecular Weight: 317.304 g/mol	logS: -4.90349	SlogP: 2.11588	Reactive groups: 0

Topological Properties
Globularity: 0.079932	Sterimol/B1: 2.72269	Sterimol/B2: 3.02597	Sterimol/B3: 4.16998
Sterimol/B4: 8.29985	Sterimol/L: 15.0355

Surface and Volume Properties
Accessible surface: 537.806	Positive charged surface: 284.903	Negative charged surface: 252.903	Volume: 286.25
Hydrophobic surface: 326.714	Hydrophilic surface: 211.092

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.