MMsINC Database Search


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MMsINC code: MMs02139118

Type: Neutral
Formula: C₁₂H₁₁ClN₂

SMILES:

Clc1ccc(NCc2cccnc2)cc1

InChI:

InChI=1/C12H11ClN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.098 kcal/mol

Physical Properties
Molecular Weight: 218.687 g/mol	logS: -2.42539	SlogP: 3.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0723013	Sterimol/B1: 2.56842	Sterimol/B2: 3.60134	Sterimol/B3: 3.84547
Sterimol/B4: 4.65955	Sterimol/L: 15.3407

Surface and Volume Properties
Accessible surface: 437.98	Positive charged surface: 246.426	Negative charged surface: 191.554	Volume: 209.625
Hydrophobic surface: 403.606	Hydrophilic surface: 34.374

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.