MMsINC Database Search


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MMsINC code: MMs00003804

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(C(C#N)c1ccccc1)C

InChI:

InChI=1/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2634 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.01055	SlogP: 1.88278	Reactive groups: 0

Topological Properties
Globularity: 0.159448	Sterimol/B1: 2.3513	Sterimol/B2: 3.4585	Sterimol/B3: 3.89293
Sterimol/B4: 5.4767	Sterimol/L: 10.9964

Surface and Volume Properties
Accessible surface: 362.376	Positive charged surface: 184.777	Negative charged surface: 177.599	Volume: 165.5
Hydrophobic surface: 269.09	Hydrophilic surface: 93.286

Pharmacophoric Properties
Hydrogen bond donors: 0	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.