MMsINC Database Search


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MMsINC code: MMs00005557

Type: Neutral
Formula: C₇H₅NO₂

SMILES:

Oc1cc(ccc1O)C#N

InChI:

InChI=1/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1319 kcal/mol

Physical Properties
Molecular Weight: 135.122 g/mol	logS: -1.01191	SlogP: 0.969484	Reactive groups: 0

Topological Properties
Globularity: 0.0168552	Sterimol/B1: 2.16019	Sterimol/B2: 2.32421	Sterimol/B3: 2.7743
Sterimol/B4: 4.89045	Sterimol/L: 10.2765

Surface and Volume Properties
Accessible surface: 305.821	Positive charged surface: 165.502	Negative charged surface: 140.319	Volume: 123.375
Hydrophobic surface: 130.263	Hydrophilic surface: 175.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.