MMsINC Database Search


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MMsINC code: MMs03283205

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(C(C#N)c1ccccc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1832 kcal/mol

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

Topological Properties
Globularity: 0.103317	Sterimol/B1: 2.61877	Sterimol/B2: 3.55582	Sterimol/B3: 3.88463
Sterimol/B4: 5.70931	Sterimol/L: 13.3911

Surface and Volume Properties
Accessible surface: 437.715	Positive charged surface: 242.277	Negative charged surface: 195.438	Volume: 220.125
Hydrophobic surface: 338.162	Hydrophilic surface: 99.553

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.