MMsINC Database Search


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MMsINC code: MMs00939840

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1Cl

InChI:

InChI=1/C18H13Cl2N5/c1-11-3-2-4-13(7-11)25-18-14(9-23-25)17(21-10-22-18)24-12-5-6-15(19)16(20)8-12/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)=97.3089 kcal/mol

Physical Properties
Molecular Weight: 370.243 g/mol	logS: -6.92691	SlogP: 5.17432	Reactive groups: 0

Topological Properties
Globularity: 0.0315422	Sterimol/B1: 3.06707	Sterimol/B2: 3.48192	Sterimol/B3: 4.03956
Sterimol/B4: 5.41122	Sterimol/L: 19.2687

Surface and Volume Properties
Accessible surface: 592.591	Positive charged surface: 304.234	Negative charged surface: 283.441	Volume: 324.5
Hydrophobic surface: 521.082	Hydrophilic surface: 71.509

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.