MMsINC Database Search


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MMsINC code: MMs00102993

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OC(C#C)(c1ccccc1)c1ccncc1

InChI:

InChI=1/C14H11NO/c1-2-14(16,12-6-4-3-5-7-12)13-8-10-15-11-9-13/h1,3-11,16H/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0331 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -2.58431	SlogP: 2.26221	Reactive groups: 0

Topological Properties
Globularity: 0.332963	Sterimol/B1: 2.077	Sterimol/B2: 2.35653	Sterimol/B3: 5.71049
Sterimol/B4: 6.22785	Sterimol/L: 11.2171

Surface and Volume Properties
Accessible surface: 423.159	Positive charged surface: 231.742	Negative charged surface: 191.417	Volume: 214.125
Hydrophobic surface: 374.52	Hydrophilic surface: 48.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.