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MMsINC code: MMs00634263

Type: Neutral
Formula: C₁₂H₁₃ClN₄

SMILES:

Clc1ccc(NCc2nc(cc(n2)N)C)cc1

InChI:

InChI=1/C12H13ClN4/c1-8-6-11(14)17-12(16-8)7-15-10-4-2-9(13)3-5-10/h2-6,15H,7H2,1H3,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4355 kcal/mol

Physical Properties
Molecular Weight: 248.717 g/mol	logS: -2.76374	SlogP: 2.89912	Reactive groups: 0

Topological Properties
Globularity: 0.0864916	Sterimol/B1: 2.26222	Sterimol/B2: 3.64519	Sterimol/B3: 3.7502
Sterimol/B4: 7.03895	Sterimol/L: 15.3277

Surface and Volume Properties
Accessible surface: 482.579	Positive charged surface: 278.354	Negative charged surface: 204.225	Volume: 230.5
Hydrophobic surface: 359.819	Hydrophilic surface: 122.76

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.