MMsINC Database Search


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MMsINC code: MMs02894008

Type: Neutral
Formula: C₁₁H₁₃ClN₂

SMILES:

Clc1ncc(cc1)C=1CCN(CC=1)C

InChI:

InChI=1/C11H13ClN2/c1-14-6-4-9(5-7-14)10-2-3-11(12)13-8-10/h2-4,8H,5-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2056 kcal/mol

Physical Properties
Molecular Weight: 208.692 g/mol	logS: -1.58991	SlogP: 2.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0866454	Sterimol/B1: 2.82518	Sterimol/B2: 3.33711	Sterimol/B3: 3.37816
Sterimol/B4: 3.51947	Sterimol/L: 14.1447

Surface and Volume Properties
Accessible surface: 421.951	Positive charged surface: 281.042	Negative charged surface: 140.909	Volume: 203.75
Hydrophobic surface: 373.457	Hydrophilic surface: 48.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02894009
PUBCHEM-ZINC02529376