MMsINC Database Search


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MMsINC code: MMs02853706

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O=C(Cc1ccccc1)c1c2cc(ccc2[nH]c1)C#N

InChI:

InChI=1/C17H12N2O/c18-10-13-6-7-16-14(8-13)15(11-19-16)17(20)9-12-4-2-1-3-5-12/h1-8,11,19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3508 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.15999	SlogP: 3.46495	Reactive groups: 0

Topological Properties
Globularity: 0.0611592	Sterimol/B1: 3.61695	Sterimol/B2: 3.62152	Sterimol/B3: 5.10026
Sterimol/B4: 5.51701	Sterimol/L: 14.9459

Surface and Volume Properties
Accessible surface: 499.633	Positive charged surface: 258.419	Negative charged surface: 235.28	Volume: 257.875
Hydrophobic surface: 353.567	Hydrophilic surface: 146.066

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.