MMsINC Database Search


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MMsINC code: MMs02046087

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCc2ccccc2)c(cc1)C

InChI:

InChI=1/C19H16ClN5/c1-13-7-8-15(20)9-17(13)25-19-16(11-24-25)18(22-12-23-19)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3798 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.82321	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0449506	Sterimol/B1: 2.07698	Sterimol/B2: 3.06034	Sterimol/B3: 4.23693
Sterimol/B4: 7.31049	Sterimol/L: 18.4117

Surface and Volume Properties
Accessible surface: 614.965	Positive charged surface: 352.555	Negative charged surface: 257.044	Volume: 327.5
Hydrophobic surface: 535.028	Hydrophilic surface: 79.937

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.