MMsINC Database Search


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MMsINC code: MMs03310097

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₂

SMILES:

Clc1nc(nc(n1)Nc1cc(ccc1OC)C)Nc1cc(ccc1OC)C

InChI:

InChI=1/C19H20ClN5O2/c1-11-5-7-15(26-3)13(9-11)21-18-23-17(20)24-19(25-18)22-14-10-12(2)6-8-16(14)27-4/h5-10H,1-4H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.697 kcal/mol

Physical Properties
Molecular Weight: 385.855 g/mol	logS: -7.27895	SlogP: 4.64624	Reactive groups: 0

Topological Properties
Globularity: 0.0649574	Sterimol/B1: 2.53999	Sterimol/B2: 2.56761	Sterimol/B3: 5.74543
Sterimol/B4: 7.78125	Sterimol/L: 16.7093

Surface and Volume Properties
Accessible surface: 646.675	Positive charged surface: 430.915	Negative charged surface: 215.76	Volume: 354.375
Hydrophobic surface: 546.439	Hydrophilic surface: 100.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.