MMsINC Database Search


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MMsINC code: MMs02224095

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

Oc1ccccc1Cc1ccc(cc1)C#N

InChI:

InChI=1/C14H11NO/c15-10-12-7-5-11(6-8-12)9-13-3-1-2-4-14(13)16/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7221 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.17679	SlogP: 2.85465	Reactive groups: 0

Topological Properties
Globularity: 0.150478	Sterimol/B1: 2.49198	Sterimol/B2: 3.1108	Sterimol/B3: 4.45432
Sterimol/B4: 5.27861	Sterimol/L: 13.4287

Surface and Volume Properties
Accessible surface: 425.202	Positive charged surface: 228.279	Negative charged surface: 196.924	Volume: 214.75
Hydrophobic surface: 316.442	Hydrophilic surface: 108.76

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.