MMsINC Database Search


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MMsINC code: MMs02661452

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(C(=O)c2c1cc(N)cc2)c1ccc(cc1)CC

InChI:

InChI=1/C16H14N2O2/c1-2-10-3-6-12(7-4-10)18-15(19)13-8-5-11(17)9-14(13)16(18)20/h3-9H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0891 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.46861	SlogP: 2.63177	Reactive groups: 0

Topological Properties
Globularity: 0.0161386	Sterimol/B1: 2.02855	Sterimol/B2: 3.43956	Sterimol/B3: 3.70506
Sterimol/B4: 4.38163	Sterimol/L: 16.7811

Surface and Volume Properties
Accessible surface: 487.673	Positive charged surface: 290.122	Negative charged surface: 197.551	Volume: 253.375
Hydrophobic surface: 332.406	Hydrophilic surface: 155.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.