MMsINC Database Search


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MMsINC code: MMs02237606

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₄O

SMILES:

Clc1cc(N)cc(Cl)c1N(CCO)C=1NCCN=1

InChI:

InChI=1/C11H14Cl2N4O/c12-8-5-7(14)6-9(13)10(8)17(3-4-18)11-15-1-2-16-11/h5-6,18H,1-4,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7054 kcal/mol

Physical Properties
Molecular Weight: 289.166 g/mol	logS: -2.55273	SlogP: 1.3335	Reactive groups: 0

Topological Properties
Globularity: 0.184048	Sterimol/B1: 3.02382	Sterimol/B2: 4.92964	Sterimol/B3: 5.11955
Sterimol/B4: 5.97608	Sterimol/L: 12.4846

Surface and Volume Properties
Accessible surface: 467.577	Positive charged surface: 315.146	Negative charged surface: 152.43	Volume: 248.75
Hydrophobic surface: 332.703	Hydrophilic surface: 134.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.