MMsINC Database Search


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MMsINC code: MMs02853710

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

O=Cc1c2cc(ccc2[nH]c1)C#N

InChI:

InChI=1/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2093 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.03182	SlogP: 1.85208	Reactive groups: 1

Topological Properties
Globularity: 1.81528e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09839	Sterimol/B3: 3.37519
Sterimol/B4: 5.00706	Sterimol/L: 11.4797

Surface and Volume Properties
Accessible surface: 356.23	Positive charged surface: 176.748	Negative charged surface: 173.396	Volume: 160.5
Hydrophobic surface: 163.551	Hydrophilic surface: 192.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.