MMsINC Database Search


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MMsINC code: MMs03106448

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccccc1CN1c2ncncc2N=C(CCc2ccccc2)C1=O

InChI:

InChI=1/C21H17ClN4O/c22-17-9-5-4-8-16(17)13-26-20-19(12-23-14-24-20)25-18(21(26)27)11-10-15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.471 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -5.51306	SlogP: 4.64847	Reactive groups: 0

Topological Properties
Globularity: 0.0806207	Sterimol/B1: 3.38423	Sterimol/B2: 4.19593	Sterimol/B3: 4.67249
Sterimol/B4: 7.20057	Sterimol/L: 16.4167

Surface and Volume Properties
Accessible surface: 611.413	Positive charged surface: 378.634	Negative charged surface: 232.779	Volume: 348
Hydrophobic surface: 522.083	Hydrophilic surface: 89.33

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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Ions/Tautomers related molecules: no related molecules available.