MMsINC Database Search


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MMsINC code: MMs00524325

Type: Neutral
Formula: C₁₃H₁₃ClN₄O₂

SMILES:

Clc1cn(nc1C(=O)Nc1ccccc1C(=O)N)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3698 kcal/mol

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

Topological Properties
Globularity: 0.0225112	Sterimol/B1: 3.09126	Sterimol/B2: 3.27423	Sterimol/B3: 3.40507
Sterimol/B4: 7.6898	Sterimol/L: 14.4072

Surface and Volume Properties
Accessible surface: 505.166	Positive charged surface: 288.564	Negative charged surface: 216.601	Volume: 257.5
Hydrophobic surface: 332.803	Hydrophilic surface: 172.363

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.