MMsINC Database Search


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MMsINC code: MMs01028161

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(N1N=Cn2c(ccc2)C1=O)C

InChI:

InChI=1/C17H17ClN4O2/c1-12(22-17(24)15-3-2-10-21(15)11-20-22)16(23)19-9-8-13-4-6-14(18)7-5-13/h2-7,10-12H,8-9H2,1H3,(H,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1841 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -3.61773	SlogP: 2.13607	Reactive groups: 0

Topological Properties
Globularity: 0.0708852	Sterimol/B1: 2.09723	Sterimol/B2: 3.56689	Sterimol/B3: 4.38894
Sterimol/B4: 7.01505	Sterimol/L: 19.4764

Surface and Volume Properties
Accessible surface: 606.305	Positive charged surface: 322.591	Negative charged surface: 283.715	Volume: 316.875
Hydrophobic surface: 456.74	Hydrophilic surface: 149.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.