MMsINC Database Search


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MMsINC code: MMs02996176

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₄O

SMILES:

Clc1cc(-n2nc(nc2C)C(=O)NCCC)cc(Cl)c1

InChI:

InChI=1/C13H14Cl2N4O/c1-3-4-16-13(20)12-17-8(2)19(18-12)11-6-9(14)5-10(15)7-11/h5-7H,3-4H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7447 kcal/mol

Physical Properties
Molecular Weight: 313.188 g/mol	logS: -3.66905	SlogP: 3.02232	Reactive groups: 0

Topological Properties
Globularity: 0.0249554	Sterimol/B1: 3.1628	Sterimol/B2: 3.41465	Sterimol/B3: 4.76204
Sterimol/B4: 5.12644	Sterimol/L: 17.3086

Surface and Volume Properties
Accessible surface: 554.896	Positive charged surface: 273.242	Negative charged surface: 281.654	Volume: 273.375
Hydrophobic surface: 441.737	Hydrophilic surface: 113.159

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.