MMsINC Database Search


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MMsINC code: MMs01486114

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1cc(OCc2nc(nc(n2)N)Nc2ccccc2C)ccc1

InChI:

InChI=1/C17H16ClN5O/c1-11-5-2-3-8-14(11)20-17-22-15(21-16(19)23-17)10-24-13-7-4-6-12(18)9-13/h2-9H,10H2,1H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -5.53974	SlogP: 4.00462	Reactive groups: 0

Topological Properties
Globularity: 0.046415	Sterimol/B1: 2.18844	Sterimol/B2: 3.63099	Sterimol/B3: 4.68312
Sterimol/B4: 8.36761	Sterimol/L: 18.3402

Surface and Volume Properties
Accessible surface: 602.262	Positive charged surface: 338.021	Negative charged surface: 264.241	Volume: 311.125
Hydrophobic surface: 453.272	Hydrophilic surface: 148.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.