MMsINC Database Search


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MMsINC code: MMs03340779

Type: Neutral
Formula: C₁₁H₁₁ClN₄

SMILES:

ClCCc1nc(nc(n1)N)-c1ccccc1

InChI:

InChI=1/C11H11ClN4/c12-7-6-9-14-10(16-11(13)15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.7673 kcal/mol

Physical Properties
Molecular Weight: 234.69 g/mol	logS: -4.09061	SlogP: 1.90207	Reactive groups: 1

Topological Properties
Globularity: 0.0336351	Sterimol/B1: 2.72098	Sterimol/B2: 2.75661	Sterimol/B3: 4.06523
Sterimol/B4: 6.21503	Sterimol/L: 13.7283

Surface and Volume Properties
Accessible surface: 455.928	Positive charged surface: 254.855	Negative charged surface: 195.537	Volume: 215.75
Hydrophobic surface: 270.531	Hydrophilic surface: 185.397

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.