MMsINC Database Search


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MMsINC code: MMs00968310

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅

SMILES:

Clc1cc(NC=2n3nc(nc3N=C(C=2)C)C)cc(Cl)c1

InChI:

InChI=1/C13H11Cl2N5/c1-7-3-12(20-13(16-7)17-8(2)19-20)18-11-5-9(14)4-10(15)6-11/h3-6,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7746 kcal/mol

Physical Properties
Molecular Weight: 308.172 g/mol	logS: -4.76997	SlogP: 3.90982	Reactive groups: 0

Topological Properties
Globularity: 0.142973	Sterimol/B1: 2.46703	Sterimol/B2: 3.92274	Sterimol/B3: 4.54355
Sterimol/B4: 8.02641	Sterimol/L: 13.8561

Surface and Volume Properties
Accessible surface: 513.653	Positive charged surface: 240.969	Negative charged surface: 272.684	Volume: 261.5
Hydrophobic surface: 423.596	Hydrophilic surface: 90.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.