MMsINC Database Search


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MMsINC code: MMs02856800

Type: Neutral
Formula: C₁₀H₁₃ClN₂

SMILES:

Clc1ccc(cc1)C1NCCN1C

InChI:

InChI=1/C10H13ClN2/c1-13-7-6-12-10(13)8-2-4-9(11)5-3-8/h2-5,10,12H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.009 kcal/mol

Physical Properties
Molecular Weight: 196.681 g/mol	logS: -1.78713	SlogP: 1.9691	Reactive groups: 0

Topological Properties
Globularity: 0.207762	Sterimol/B1: 2.14455	Sterimol/B2: 2.20129	Sterimol/B3: 4.6053
Sterimol/B4: 4.73746	Sterimol/L: 11.9448

Surface and Volume Properties
Accessible surface: 385.453	Positive charged surface: 255.955	Negative charged surface: 129.498	Volume: 189.375
Hydrophobic surface: 352.692	Hydrophilic surface: 32.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.