MMsINC Database Search


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MMsINC code: MMs02140134

Type: Neutral
Formula: C₁₀H₉ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)CC#N

InChI:

InChI=1/C10H9ClN2O/c1-7-3-2-4-8(11)10(7)13-9(14)5-6-12/h2-4H,5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4601 kcal/mol

Physical Properties
Molecular Weight: 208.648 g/mol	logS: -2.74102	SlogP: 2.5006	Reactive groups: 0

Topological Properties
Globularity: 0.0995312	Sterimol/B1: 2.13333	Sterimol/B2: 2.84567	Sterimol/B3: 3.94183
Sterimol/B4: 7.19999	Sterimol/L: 12.3947

Surface and Volume Properties
Accessible surface: 401.21	Positive charged surface: 199.979	Negative charged surface: 201.231	Volume: 192.125
Hydrophobic surface: 282.539	Hydrophilic surface: 118.671

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.