MMsINC Database Search


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MMsINC code: MMs02096151

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₄O

SMILES:

Clc1cc(-n2nc(nc2C)C(=O)NC(C)C)cc(Cl)c1

InChI:

InChI=1/C13H14Cl2N4O/c1-7(2)16-13(20)12-17-8(3)19(18-12)11-5-9(14)4-10(15)6-11/h4-7H,1-3H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6041 kcal/mol

Physical Properties
Molecular Weight: 313.188 g/mol	logS: -3.79449	SlogP: 3.02072	Reactive groups: 0

Topological Properties
Globularity: 0.0383183	Sterimol/B1: 2.10954	Sterimol/B2: 2.232	Sterimol/B3: 4.1784
Sterimol/B4: 7.87462	Sterimol/L: 16.1478

Surface and Volume Properties
Accessible surface: 546.476	Positive charged surface: 255.11	Negative charged surface: 291.366	Volume: 274.125
Hydrophobic surface: 422.811	Hydrophilic surface: 123.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.