MMsINC Database Search


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MMsINC code: MMs02103508

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nc2-c3c(CCc2cn1)cccc3

InChI:

InChI=1/C19H14ClN3O/c20-15-9-7-13(8-10-15)18(24)23-19-21-11-14-6-5-12-3-1-2-4-16(12)17(14)22-19/h1-4,7-11H,5-6H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4425 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -6.52129	SlogP: 4.14784	Reactive groups: 0

Topological Properties
Globularity: 0.00860946	Sterimol/B1: 2.83333	Sterimol/B2: 3.07406	Sterimol/B3: 3.11337
Sterimol/B4: 7.21702	Sterimol/L: 18.1819

Surface and Volume Properties
Accessible surface: 570.525	Positive charged surface: 308.063	Negative charged surface: 257.74	Volume: 306.5
Hydrophobic surface: 497.136	Hydrophilic surface: 73.389

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.