MMsINC Database Search


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MMsINC code: MMs01072925

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1C(=N\C(=C\c2cc(OC)ccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C17H13NO3/c1-20-14-9-5-6-12(10-14)11-15-17(19)21-16(18-15)13-7-3-2-4-8-13/h2-11H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3678 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.10739	SlogP: 3.0397	Reactive groups: 0

Topological Properties
Globularity: 0.0186044	Sterimol/B1: 2.16113	Sterimol/B2: 2.51469	Sterimol/B3: 3.21204
Sterimol/B4: 6.6996	Sterimol/L: 16.7066

Surface and Volume Properties
Accessible surface: 512.324	Positive charged surface: 309.899	Negative charged surface: 202.424	Volume: 265.75
Hydrophobic surface: 437.733	Hydrophilic surface: 74.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.