MMsINC Database Search


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MMsINC code: MMs00866527

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅

SMILES:

Clc1cc(ccc1)CNc1ncnc2n(ncc12)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H13Cl2N5/c19-13-4-6-15(7-5-13)25-18-16(10-24-25)17(22-11-23-18)21-9-12-2-1-3-14(20)8-12/h1-8,10-11H,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7066 kcal/mol

Physical Properties
Molecular Weight: 370.243 g/mol	logS: -6.39703	SlogP: 5.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0412334	Sterimol/B1: 2.63388	Sterimol/B2: 3.00581	Sterimol/B3: 5.92207
Sterimol/B4: 5.93889	Sterimol/L: 19.6915

Surface and Volume Properties
Accessible surface: 610.716	Positive charged surface: 306.649	Negative charged surface: 298.78	Volume: 327.25
Hydrophobic surface: 529.914	Hydrophilic surface: 80.802

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.