MMsINC Database Search


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MMsINC code: MMs02815941

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₅

SMILES:

Clc1cc2nc([nH]c2cc1Cl)N\C(=N/C(C)C)\N

InChI:

InChI=1/C11H13Cl2N5/c1-5(2)15-10(14)18-11-16-8-3-6(12)7(13)4-9(8)17-11/h3-5H,1-2H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7722 kcal/mol

Physical Properties
Molecular Weight: 286.166 g/mol	logS: -4.77339	SlogP: 3.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0457927	Sterimol/B1: 2.46288	Sterimol/B2: 3.95334	Sterimol/B3: 4.51189
Sterimol/B4: 4.68741	Sterimol/L: 15.4316

Surface and Volume Properties
Accessible surface: 498.402	Positive charged surface: 256.313	Negative charged surface: 242.089	Volume: 243.625
Hydrophobic surface: 332.784	Hydrophilic surface: 165.618

Pharmacophoric Properties
Hydrogen bond donors: 4	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.