MMsINC Database Search


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MMsINC code: MMs03283203

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(C(C#N)c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H10N2O/c15-9-13(11-5-2-1-3-6-11)14(17)12-7-4-8-16-10-12/h1-8,10,13H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1338 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -2.51295	SlogP: 2.57168	Reactive groups: 0

Topological Properties
Globularity: 0.0996106	Sterimol/B1: 2.56167	Sterimol/B2: 3.37275	Sterimol/B3: 3.8581
Sterimol/B4: 5.80255	Sterimol/L: 13.9904

Surface and Volume Properties
Accessible surface: 437.509	Positive charged surface: 234.126	Negative charged surface: 203.383	Volume: 221
Hydrophobic surface: 338.148	Hydrophilic surface: 99.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.