MMsINC Database Search


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MMsINC code: MMs02140451

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(C(=O)NCc2ccncc2)c(N)cc1

InChI:

InChI=1/C13H12ClN3O/c14-10-1-2-12(15)11(7-10)13(18)17-8-9-3-5-16-6-4-9/h1-7H,8,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7529 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.49594	SlogP: 2.5136	Reactive groups: 0

Topological Properties
Globularity: 0.0724854	Sterimol/B1: 3.607	Sterimol/B2: 3.70628	Sterimol/B3: 4.31613
Sterimol/B4: 5.5332	Sterimol/L: 13.8611

Surface and Volume Properties
Accessible surface: 485.734	Positive charged surface: 289.977	Negative charged surface: 195.757	Volume: 238.625
Hydrophobic surface: 379.966	Hydrophilic surface: 105.768

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