MMsINC Database Search


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MMsINC code: MMs02435845

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

o1c2c(cc(O)cc2)c(C)c1C#N

InChI:

InChI=1/C10H7NO2/c1-6-8-4-7(12)2-3-9(8)13-10(6)5-11/h2-4,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4651 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -3.13258	SlogP: 2.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0182576	Sterimol/B1: 2.2102	Sterimol/B2: 2.27649	Sterimol/B3: 2.51576
Sterimol/B4: 5.79661	Sterimol/L: 11.5634

Surface and Volume Properties
Accessible surface: 357.672	Positive charged surface: 194.364	Negative charged surface: 157.381	Volume: 162
Hydrophobic surface: 217.392	Hydrophilic surface: 140.28

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.