MMsINC Database Search


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MMsINC code: MMs01517329

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1cc(ccc1)C(=O)N\N=C\c1ccc(cc1C)C

InChI:

InChI=1/C16H16N2O2/c1-11-6-7-14(12(2)8-11)10-17-18-16(20)13-4-3-5-15(19)9-13/h3-10,19H,1-2H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1657 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.12404	SlogP: 2.77294	Reactive groups: 0

Topological Properties
Globularity: 0.0058272	Sterimol/B1: 2.22736	Sterimol/B2: 2.50426	Sterimol/B3: 3.73713
Sterimol/B4: 4.57731	Sterimol/L: 17.4629

Surface and Volume Properties
Accessible surface: 525.751	Positive charged surface: 319.537	Negative charged surface: 206.214	Volume: 267
Hydrophobic surface: 408.732	Hydrophilic surface: 117.019

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.