MMsINC Database Search


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MMsINC code: MMs01112335

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O=C1N(NC(=O)\C(=C/c2ccccc2)\C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O3/c1-12(11-13-7-3-2-4-8-13)16(21)19-20-17(22)14-9-5-6-10-15(14)18(20)23/h2-11H,1H3,(H,19,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3503 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.50989	SlogP: 2.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0523694	Sterimol/B1: 2.52692	Sterimol/B2: 2.99568	Sterimol/B3: 4.95426
Sterimol/B4: 5.12961	Sterimol/L: 18.2641

Surface and Volume Properties
Accessible surface: 544.477	Positive charged surface: 273.605	Negative charged surface: 270.872	Volume: 286.125
Hydrophobic surface: 423.509	Hydrophilic surface: 120.968

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: no related molecules available.