MMsINC Database Search


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MMsINC code: MMs03326442

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(N\N=C\C=C\c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H16N2O/c1-14-7-5-11-16(13-14)17(20)19-18-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,19,20)/b10-6+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4769 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.51789	SlogP: 3.42402	Reactive groups: 0

Topological Properties
Globularity: 0.00159073	Sterimol/B1: 2.10478	Sterimol/B2: 2.51241	Sterimol/B3: 2.82912
Sterimol/B4: 5.71102	Sterimol/L: 19.4426

Surface and Volume Properties
Accessible surface: 550.163	Positive charged surface: 295.193	Negative charged surface: 254.969	Volume: 274.25
Hydrophobic surface: 468.078	Hydrophilic surface: 82.085

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.