MMsINC Database Search


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MMsINC code: MMs01012352

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=Cn2c(cc3c2cccc3)C1=O

InChI:

InChI=1/C20H17ClN4O2/c21-16-7-5-14(6-8-16)9-10-22-19(26)12-25-20(27)18-11-15-3-1-2-4-17(15)24(18)13-23-25/h1-8,11,13H,9-10,12H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6559 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -5.1372	SlogP: 2.90077	Reactive groups: 0

Topological Properties
Globularity: 0.0626035	Sterimol/B1: 3.33637	Sterimol/B2: 3.83365	Sterimol/B3: 4.34629
Sterimol/B4: 6.01098	Sterimol/L: 20.927

Surface and Volume Properties
Accessible surface: 657.325	Positive charged surface: 343.807	Negative charged surface: 307.954	Volume: 345.5
Hydrophobic surface: 525.815	Hydrophilic surface: 131.51

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.