MMsINC Database Search


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MMsINC code: MMs03237025

Type: Neutral
Formula: C₁₂H₁₅ClN₂

SMILES:

Clc1cc2nc(n(c2cc1)CCCC)C

InChI:

InChI=1/C12H15ClN2/c1-3-4-7-15-9(2)14-11-8-10(13)5-6-12(11)15/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.839 kcal/mol

Physical Properties
Molecular Weight: 222.719 g/mol	logS: -3.46937	SlogP: 4.06462	Reactive groups: 0

Topological Properties
Globularity: 0.0804908	Sterimol/B1: 2.19209	Sterimol/B2: 3.24063	Sterimol/B3: 3.95599
Sterimol/B4: 6.48195	Sterimol/L: 14.1345

Surface and Volume Properties
Accessible surface: 448.257	Positive charged surface: 255.345	Negative charged surface: 192.913	Volume: 223.375
Hydrophobic surface: 399.927	Hydrophilic surface: 48.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.