MMsINC Database Search


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MMsINC code: MMs02190965

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O3/c1-10-2-4-11(5-3-10)9-16-17-15(20)13-7-6-12(18)8-14(13)19/h2-9,18-19H,1H3,(H,17,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9173 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.28817	SlogP: 2.17012	Reactive groups: 0

Topological Properties
Globularity: 0.00391532	Sterimol/B1: 2.12187	Sterimol/B2: 2.5051	Sterimol/B3: 3.84677
Sterimol/B4: 4.57681	Sterimol/L: 18.0407

Surface and Volume Properties
Accessible surface: 524.759	Positive charged surface: 309.291	Negative charged surface: 215.469	Volume: 256.5
Hydrophobic surface: 359.945	Hydrophilic surface: 164.814

Pharmacophoric Properties
Hydrogen bond donors: 3	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.