MMsINC Database Search


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MMsINC code: MMs02131949

Type: Neutral
Formula: C₁₅H₁₃ClN₂

SMILES:

Clc1cc(NC(C#N)c2ccccc2)c(cc1)C

InChI:

InChI=1/C15H13ClN2/c1-11-7-8-13(16)9-14(11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3425 kcal/mol

Physical Properties
Molecular Weight: 256.736 g/mol	logS: -4.22137	SlogP: 4.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0742119	Sterimol/B1: 2.11939	Sterimol/B2: 2.8598	Sterimol/B3: 5.05785
Sterimol/B4: 7.75604	Sterimol/L: 13.8986

Surface and Volume Properties
Accessible surface: 491.624	Positive charged surface: 215.432	Negative charged surface: 276.193	Volume: 251.25
Hydrophobic surface: 426.048	Hydrophilic surface: 65.576

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.