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MMsINC code: MMs01989422

Type: Neutral
Formula: C₁₂H₁₂ClN₃

SMILES:

Clc1ccc(cc1)C1NCCc2nc[nH]c12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4263 kcal/mol

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

Topological Properties
Globularity: 0.18005	Sterimol/B1: 2.44637	Sterimol/B2: 4.33074	Sterimol/B3: 4.90397
Sterimol/B4: 4.97758	Sterimol/L: 13.0489

Surface and Volume Properties
Accessible surface: 425.379	Positive charged surface: 269.851	Negative charged surface: 155.529	Volume: 217.125
Hydrophobic surface: 371.325	Hydrophilic surface: 54.054

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

MMs01989423
IFLAB-ZINC02456029