MMsINC Database Search


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MMsINC code: MMs03523076

Type: Neutral
Formula: C₁₃H₁₃ClN₂

SMILES:

Clc1ccc(cc1)-c1c(cc(nc1C)N)C

InChI:

InChI=1/C13H13ClN2/c1-8-7-12(15)16-9(2)13(8)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8641 kcal/mol

Physical Properties
Molecular Weight: 232.714 g/mol	logS: -4.10686	SlogP: 3.60104	Reactive groups: 0

Topological Properties
Globularity: 0.101478	Sterimol/B1: 2.28479	Sterimol/B2: 2.84422	Sterimol/B3: 3.66829
Sterimol/B4: 7.13133	Sterimol/L: 14.0802

Surface and Volume Properties
Accessible surface: 442.644	Positive charged surface: 244.102	Negative charged surface: 196.856	Volume: 225.5
Hydrophobic surface: 355.456	Hydrophilic surface: 87.188

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