MMsINC Database Search


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MMsINC code: MMs02750647

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)C(\C=C\c1c(nc(nc1N)N)C)(C)C

InChI:

InChI=1/C16H18Cl2N4/c1-9-11(14(19)22-15(20)21-9)6-7-16(2,3)10-4-5-12(17)13(18)8-10/h4-8H,1-3H3,(H4,19,20,21,22)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5552 kcal/mol

Physical Properties
Molecular Weight: 337.254 g/mol	logS: -6.39056	SlogP: 4.24722	Reactive groups: 0

Topological Properties
Globularity: 0.146448	Sterimol/B1: 2.12533	Sterimol/B2: 3.8213	Sterimol/B3: 5.71188
Sterimol/B4: 6.43311	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 559.809	Positive charged surface: 302.097	Negative charged surface: 257.711	Volume: 308.875
Hydrophobic surface: 367.535	Hydrophilic surface: 192.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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.