MMsINC Database Search


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MMsINC code: MMs03938670

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₅

SMILES:

Clc1cc(-n2nnnc2\C=C/N(C)C)ccc1Cl

InChI:

InChI=1/C11H11Cl2N5/c1-17(2)6-5-11-14-15-16-18(11)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6537 kcal/mol

Physical Properties
Molecular Weight: 284.15 g/mol	logS: -2.49775	SlogP: 2.5014	Reactive groups: 0

Topological Properties
Globularity: 0.0393953	Sterimol/B1: 2.53911	Sterimol/B2: 3.52694	Sterimol/B3: 3.59789
Sterimol/B4: 7.29289	Sterimol/L: 13.467

Surface and Volume Properties
Accessible surface: 471.632	Positive charged surface: 211.544	Negative charged surface: 226.44	Volume: 243.75
Hydrophobic surface: 430.751	Hydrophilic surface: 40.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.