MMsINC Database Search


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MMsINC code: MMs02112556

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)NCCC

InChI:

InChI=1/C13H14Cl2N4O/c1-3-6-16-13(20)12-17-8(2)19(18-12)11-7-9(14)4-5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8977 kcal/mol

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

Topological Properties
Globularity: 0.0297676	Sterimol/B1: 3.52566	Sterimol/B2: 3.59156	Sterimol/B3: 4.43293
Sterimol/B4: 4.68465	Sterimol/L: 17.2738

Surface and Volume Properties
Accessible surface: 545.31	Positive charged surface: 278.253	Negative charged surface: 267.056	Volume: 273.75
Hydrophobic surface: 440.323	Hydrophilic surface: 104.987

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.