MMsINC Database Search


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MMsINC code: MMs00123494

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OC(C#C)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H11NO/c1-2-14(16,12-7-4-3-5-8-12)13-9-6-10-15-11-13/h1,3-11,16H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2234 kcal/mol

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

Topological Properties
Globularity: 0.30795	Sterimol/B1: 2.42276	Sterimol/B2: 2.51082	Sterimol/B3: 5.40358
Sterimol/B4: 6.68155	Sterimol/L: 11.6245

Surface and Volume Properties
Accessible surface: 421.057	Positive charged surface: 217.052	Negative charged surface: 204.005	Volume: 213.125
Hydrophobic surface: 372.97	Hydrophilic surface: 48.087

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.