MMsINC Database Search


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MMsINC code: MMs01121505

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1ccccc1C

InChI:

InChI=1/C15H14N2O2/c1-11-4-2-3-5-13(11)10-16-17-15(19)12-6-8-14(18)9-7-12/h2-10,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6635 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.65012	SlogP: 2.46452	Reactive groups: 0

Topological Properties
Globularity: 0.00410689	Sterimol/B1: 2.16263	Sterimol/B2: 2.3809	Sterimol/B3: 2.48817
Sterimol/B4: 5.97857	Sterimol/L: 17.0792

Surface and Volume Properties
Accessible surface: 495.457	Positive charged surface: 292.682	Negative charged surface: 202.775	Volume: 249
Hydrophobic surface: 378.451	Hydrophilic surface: 117.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.