MMsINC Database Search


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MMsINC code: MMs02256404

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2nc(nc3NCc2ccccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3209 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.65503	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0414484	Sterimol/B1: 2.03535	Sterimol/B2: 3.17746	Sterimol/B3: 4.17195
Sterimol/B4: 7.93368	Sterimol/L: 19.7141

Surface and Volume Properties
Accessible surface: 616.042	Positive charged surface: 341.102	Negative charged surface: 270.178	Volume: 327.75
Hydrophobic surface: 562.36	Hydrophilic surface: 53.682

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.