MMsINC Database Search


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MMsINC code: MMs01902761

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₃

SMILES:

Clc1ccc(OCC(=O)\N=C(/Nc2nc(c3cc(OC)ccc3n2)C)\N)cc1

InChI:

InChI=1/C19H18ClN5O3/c1-11-15-9-14(27-2)7-8-16(15)23-19(22-11)25-18(21)24-17(26)10-28-13-5-3-12(20)4-6-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7023 kcal/mol

Physical Properties
Molecular Weight: 399.838 g/mol	logS: -6.31032	SlogP: 2.93242	Reactive groups: 0

Topological Properties
Globularity: 0.00864036	Sterimol/B1: 2.52795	Sterimol/B2: 2.63637	Sterimol/B3: 5.2603
Sterimol/B4: 8.47111	Sterimol/L: 17.2463

Surface and Volume Properties
Accessible surface: 656.641	Positive charged surface: 394.929	Negative charged surface: 256.882	Volume: 353.75
Hydrophobic surface: 486.314	Hydrophilic surface: 170.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.