MMsINC Database Search


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MMsINC code: MMs00968291

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅

SMILES:

Clc1cc(NC=2n3nc(nc3N=C(C=2)C)C)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1217 kcal/mol

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

Topological Properties
Globularity: 0.144875	Sterimol/B1: 2.47772	Sterimol/B2: 4.07347	Sterimol/B3: 4.40628
Sterimol/B4: 7.9355	Sterimol/L: 13.9351

Surface and Volume Properties
Accessible surface: 509.788	Positive charged surface: 247.533	Negative charged surface: 262.255	Volume: 260.125
Hydrophobic surface: 419.973	Hydrophilic surface: 89.815

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.