MMsINC Database Search


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MMsINC code: MMs02929025

Type: Neutral
Formula: C₁₃H₁₃ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cnn(CC)c1C(=O)N

InChI:

InChI=1/C13H13ClN4O2/c1-2-18-11(12(15)19)10(7-16-18)17-13(20)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H2,15,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3314 kcal/mol

Physical Properties
Molecular Weight: 292.726 g/mol	logS: -3.15146	SlogP: 2.174	Reactive groups: 0

Topological Properties
Globularity: 0.0387656	Sterimol/B1: 2.08778	Sterimol/B2: 4.28503	Sterimol/B3: 4.53543
Sterimol/B4: 5.13749	Sterimol/L: 15.5174

Surface and Volume Properties
Accessible surface: 499.263	Positive charged surface: 290.546	Negative charged surface: 208.717	Volume: 256.25
Hydrophobic surface: 348.847	Hydrophilic surface: 150.416

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.