MMsINC Database Search


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MMsINC code: MMs02853705

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

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

InChI:

InChI=1/C17H14N2O/c18-10-13-6-7-16-14(8-13)15(11-19-16)17(20)9-12-4-2-1-3-5-12/h1-8,11,17,19-20H,9H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1708 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.6261	SlogP: 3.41115	Reactive groups: 0

Topological Properties
Globularity: 0.0246661	Sterimol/B1: 2.90424	Sterimol/B2: 2.92928	Sterimol/B3: 5.31562
Sterimol/B4: 5.70987	Sterimol/L: 14.6602

Surface and Volume Properties
Accessible surface: 495.679	Positive charged surface: 257.154	Negative charged surface: 233.953	Volume: 263.875
Hydrophobic surface: 340.8	Hydrophilic surface: 154.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.