MMsINC Database Search


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MMsINC code: MMs03021055

Type: Neutral
Formula: C₁₅H₁₃ClN₂

SMILES:

Clc1cc(N)ccc1C(C#N)(C)c1ccccc1

InChI:

InChI=1/C15H13ClN2/c1-15(10-17,11-5-3-2-4-6-11)13-8-7-12(18)9-14(13)16/h2-9H,18H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.774 kcal/mol

Physical Properties
Molecular Weight: 256.736 g/mol	logS: -4.09668	SlogP: 3.75178	Reactive groups: 0

Topological Properties
Globularity: 0.135157	Sterimol/B1: 2.24631	Sterimol/B2: 2.5169	Sterimol/B3: 5.34749
Sterimol/B4: 6.94754	Sterimol/L: 13.003

Surface and Volume Properties
Accessible surface: 449.001	Positive charged surface: 227.906	Negative charged surface: 221.095	Volume: 244.375
Hydrophobic surface: 319.595	Hydrophilic surface: 129.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.