MMsINC Database Search


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MMsINC code: MMs01529590

Type: Neutral
Formula: C₁₁H₁₂ClN₃

SMILES:

Clc1ccc(cc1)C(N)c1nccn1C

InChI:

InChI=1/C11H12ClN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.269 kcal/mol

Physical Properties
Molecular Weight: 221.691 g/mol	logS: -1.88204	SlogP: 2.5763	Reactive groups: 0

Topological Properties
Globularity: 0.221277	Sterimol/B1: 2.18838	Sterimol/B2: 3.71615	Sterimol/B3: 3.93849
Sterimol/B4: 5.50266	Sterimol/L: 12.4197

Surface and Volume Properties
Accessible surface: 424.498	Positive charged surface: 254.173	Negative charged surface: 170.324	Volume: 209.375
Hydrophobic surface: 344.51	Hydrophilic surface: 79.988

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

MMs01529591
ENAMINE-ZINC03888531