MMsINC Database Search


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MMsINC code: MMs02203942

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃

SMILES:

Clc1cncc(Cl)c1N\N=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H17Cl2N3/c1-16(2,3)12-6-4-11(5-7-12)8-20-21-15-13(17)9-19-10-14(15)18/h4-10H,1-3H3,(H,19,21)/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.396 kcal/mol

Physical Properties
Molecular Weight: 322.239 g/mol	logS: -5.23693	SlogP: 5.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0309197	Sterimol/B1: 2.3984	Sterimol/B2: 4.20023	Sterimol/B3: 4.83652
Sterimol/B4: 4.89458	Sterimol/L: 16.8449

Surface and Volume Properties
Accessible surface: 549.633	Positive charged surface: 317.696	Negative charged surface: 231.937	Volume: 300.75
Hydrophobic surface: 447.822	Hydrophilic surface: 101.811

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.