MMsINC Database Search


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MMsINC code: MMs02281752

Type: Neutral
Formula: C₁₃H₁₄ClN₃

SMILES:

Clc1ccc(cc1)CN(CC)c1ncccn1

InChI:

InChI=1/C13H14ClN3/c1-2-17(13-15-8-3-9-16-13)10-11-4-6-12(14)7-5-11/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8676 kcal/mol

Physical Properties
Molecular Weight: 247.729 g/mol	logS: -3.64629	SlogP: 3.4229	Reactive groups: 0

Topological Properties
Globularity: 0.126658	Sterimol/B1: 2.39693	Sterimol/B2: 3.34918	Sterimol/B3: 3.57036
Sterimol/B4: 7.76271	Sterimol/L: 12.9875

Surface and Volume Properties
Accessible surface: 463.598	Positive charged surface: 288.338	Negative charged surface: 175.261	Volume: 240.75
Hydrophobic surface: 417.711	Hydrophilic surface: 45.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.