MMsINC Database Search


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MMsINC code: MMs03132583

Type: Neutral
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1nc(N\N=C\C=C\c2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C16H17ClN4/c1-21(2)14-10-8-13(9-11-14)5-4-12-18-20-16-7-3-6-15(17)19-16/h3-12H,1-2H3,(H,19,20)/b5-4+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8936 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -3.53881	SlogP: 3.9121	Reactive groups: 0

Topological Properties
Globularity: 0.00312005	Sterimol/B1: 2.51316	Sterimol/B2: 2.51394	Sterimol/B3: 4.12134
Sterimol/B4: 5.98072	Sterimol/L: 19.3588

Surface and Volume Properties
Accessible surface: 585.26	Positive charged surface: 348.66	Negative charged surface: 236.6	Volume: 295.125
Hydrophobic surface: 507.701	Hydrophilic surface: 77.559

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.