MMsINC Database Search


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MMsINC code: MMs02905046

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(Cc1ccccc1)c1cc2[nH]cc(c2cc1)CC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2373 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.90546	SlogP: 4.07935	Reactive groups: 0

Topological Properties
Globularity: 0.0552568	Sterimol/B1: 3.589	Sterimol/B2: 3.77214	Sterimol/B3: 4.16937
Sterimol/B4: 4.30214	Sterimol/L: 16.5163

Surface and Volume Properties
Accessible surface: 524.079	Positive charged surface: 289.754	Negative charged surface: 229.466	Volume: 264.125
Hydrophobic surface: 381.957	Hydrophilic surface: 142.122

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.