MMsINC Database Search


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MMsINC code: MMs01581934

Type: Tautomer
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1cc(ccc1)CN(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C19H18ClN3O3/c1-21(11-15-8-5-9-16(20)10-15)13-23-18(25)17(24)22(19(23)26)12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6926 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -4.18929	SlogP: 3.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0609085	Sterimol/B1: 2.74956	Sterimol/B2: 3.27412	Sterimol/B3: 4.24767
Sterimol/B4: 6.40234	Sterimol/L: 18.0633

Surface and Volume Properties
Accessible surface: 611.864	Positive charged surface: 327.134	Negative charged surface: 284.73	Volume: 338
Hydrophobic surface: 492.369	Hydrophilic surface: 119.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01581933
ENAMINE-ZINC05067779