MMsINC Database Search


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MMsINC code: MMs00110532

Type: Neutral
Formula: C₁₄H₁₅Cl₂N₅

SMILES:

Clc1ccc(Nc2nc(nc(Cl)n2)NC2CCCC2)cc1

InChI:

InChI=1/C14H15Cl2N5/c15-9-5-7-11(8-6-9)18-14-20-12(16)19-13(21-14)17-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0972 kcal/mol

Physical Properties
Molecular Weight: 324.215 g/mol	logS: -6.0967	SlogP: 4.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0398563	Sterimol/B1: 2.53228	Sterimol/B2: 3.49403	Sterimol/B3: 3.77373
Sterimol/B4: 6.48854	Sterimol/L: 17.7488

Surface and Volume Properties
Accessible surface: 559.125	Positive charged surface: 303.325	Negative charged surface: 255.801	Volume: 286.875
Hydrophobic surface: 470.207	Hydrophilic surface: 88.918

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.