MMsINC Database Search


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MMsINC code: MMs02104559

Type: Neutral
Formula: C₁₂H₁₃ClN₄O

SMILES:

Clc1nc(nc(NCCc2ccc(O)cc2)c1)N

InChI:

InChI=1/C12H13ClN4O/c13-10-7-11(17-12(14)16-10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.23139 kcal/mol

Physical Properties
Molecular Weight: 264.716 g/mol	logS: -3.23105	SlogP: 2.07237	Reactive groups: 0

Topological Properties
Globularity: 0.0599698	Sterimol/B1: 2.4237	Sterimol/B2: 3.09477	Sterimol/B3: 4.821
Sterimol/B4: 6.06805	Sterimol/L: 16.3128

Surface and Volume Properties
Accessible surface: 494.392	Positive charged surface: 283.836	Negative charged surface: 210.556	Volume: 240.125
Hydrophobic surface: 290.362	Hydrophilic surface: 204.03

Pharmacophoric Properties
Hydrogen bond donors: 3	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.