MMsINC Database Search


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MMsINC code: MMs02849297

Type: Neutral
Formula: C₁₂H₁₃Cl₂N₅

SMILES:

Clc1ccc(Nc2nc(nc(Cl)n2)NC(C)C)cc1

InChI:

InChI=1/C12H13Cl2N5/c1-7(2)15-11-17-10(14)18-12(19-11)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.9865 kcal/mol

Physical Properties
Molecular Weight: 298.177 g/mol	logS: -5.7952	SlogP: 3.7423	Reactive groups: 0

Topological Properties
Globularity: 0.0436402	Sterimol/B1: 2.53448	Sterimol/B2: 3.46105	Sterimol/B3: 4.32768
Sterimol/B4: 5.78979	Sterimol/L: 16.8069

Surface and Volume Properties
Accessible surface: 523.754	Positive charged surface: 264.898	Negative charged surface: 258.856	Volume: 260.5
Hydrophobic surface: 391.266	Hydrophilic surface: 132.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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.