MMsINC Database Search


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MMsINC code: MMs02110699

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1Cc1c(nc(nc1N)-c1ncccc1)N

InChI:

InChI=1/C16H13Cl2N5/c17-10-5-4-9(12(18)8-10)7-11-14(19)22-16(23-15(11)20)13-3-1-2-6-21-13/h1-6,8H,7H2,(H4,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9022 kcal/mol

Physical Properties
Molecular Weight: 346.221 g/mol	logS: -5.01985	SlogP: 3.60057	Reactive groups: 0

Topological Properties
Globularity: 0.110838	Sterimol/B1: 3.083	Sterimol/B2: 4.37867	Sterimol/B3: 4.63088
Sterimol/B4: 5.98612	Sterimol/L: 16.1671

Surface and Volume Properties
Accessible surface: 543.228	Positive charged surface: 294.713	Negative charged surface: 248.515	Volume: 296.625
Hydrophobic surface: 401.325	Hydrophilic surface: 141.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.