MMsINC Database Search


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MMsINC code: MMs02115406

Type: Neutral
Formula: C₁₂H₁₂ClN₃

SMILES:

Clc1cc(ccc1)C1NCCc2nc[nH]c12

InChI:

InChI=1/C12H12ClN3/c13-9-3-1-2-8(6-9)11-12-10(4-5-14-11)15-7-16-12/h1-3,6-7,11,14H,4-5H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5382 kcal/mol

Physical Properties
Molecular Weight: 233.702 g/mol	logS: -2.7215	SlogP: 2.39367	Reactive groups: 0

Topological Properties
Globularity: 0.199903	Sterimol/B1: 2.81752	Sterimol/B2: 4.42031	Sterimol/B3: 4.8136
Sterimol/B4: 5.55052	Sterimol/L: 11.8649

Surface and Volume Properties
Accessible surface: 425.216	Positive charged surface: 267.744	Negative charged surface: 157.472	Volume: 215
Hydrophobic surface: 370.621	Hydrophilic surface: 54.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02115408
KEYORGANICS-ZINC04002725