MMsINC Database Search


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MMsINC code: MMs02096137

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₄O

SMILES:

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

InChI:

InChI=1/C12H12Cl2N4O/c1-7-15-11(12(19)17(2)3)16-18(7)10-5-8(13)4-9(14)6-10/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.905 kcal/mol

Physical Properties
Molecular Weight: 299.161 g/mol	logS: -3.03408	SlogP: 2.58432	Reactive groups: 0

Topological Properties
Globularity: 0.0379992	Sterimol/B1: 2.0836	Sterimol/B2: 2.68564	Sterimol/B3: 3.97835
Sterimol/B4: 7.58432	Sterimol/L: 14.7297

Surface and Volume Properties
Accessible surface: 511.365	Positive charged surface: 266.431	Negative charged surface: 244.934	Volume: 254.125
Hydrophobic surface: 445.436	Hydrophilic surface: 65.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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.