MMsINC Database Search


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MMsINC code: MMs00939841

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(Cl)cc2)ccc1C

InChI:

InChI=1/C18H13Cl2N5/c1-11-2-5-13(8-16(11)20)24-17-15-9-23-25(18(15)22-10-21-17)14-6-3-12(19)4-7-14/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9133 kcal/mol

Physical Properties
Molecular Weight: 370.243 g/mol	logS: -6.61346	SlogP: 5.17432	Reactive groups: 0

Topological Properties
Globularity: 0.0130047	Sterimol/B1: 2.82945	Sterimol/B2: 2.86991	Sterimol/B3: 3.17593
Sterimol/B4: 5.40468	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 598.691	Positive charged surface: 300.658	Negative charged surface: 292.446	Volume: 322.75
Hydrophobic surface: 524.958	Hydrophilic surface: 73.733

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.