MMsINC Database Search


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MMsINC code: MMs03899943

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C15H11Cl2N5/c16-9-6-5-8(7-10(9)17)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4562 kcal/mol

Physical Properties
Molecular Weight: 332.194 g/mol	logS: -5.81045	SlogP: 3.7257	Reactive groups: 0

Topological Properties
Globularity: 0.169259	Sterimol/B1: 3.35177	Sterimol/B2: 4.02915	Sterimol/B3: 4.48986
Sterimol/B4: 8.95201	Sterimol/L: 12.4847

Surface and Volume Properties
Accessible surface: 518.87	Positive charged surface: 247.598	Negative charged surface: 271.272	Volume: 281.25
Hydrophobic surface: 367.632	Hydrophilic surface: 151.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.