MMsINC Database Search


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MMsINC code: MMs02142428

Type: Neutral
Formula: C₁₇H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2c1c(N(C)C)ccc2)C

InChI:

InChI=1/C17H17ClN4O/c1-21(2)13-5-4-6-14-15(13)16(20-22(14)3)19-17(23)11-7-9-12(18)10-8-11/h4-10H,1-3H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.905 kcal/mol

Physical Properties
Molecular Weight: 328.803 g/mol	logS: -4.50456	SlogP: 3.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0411297	Sterimol/B1: 2.24328	Sterimol/B2: 3.5703	Sterimol/B3: 3.57847
Sterimol/B4: 8.81711	Sterimol/L: 16.3453

Surface and Volume Properties
Accessible surface: 569.311	Positive charged surface: 347.3	Negative charged surface: 218.075	Volume: 311.5
Hydrophobic surface: 515.185	Hydrophilic surface: 54.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.