MMsINC Database Search


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MMsINC code: MMs01074689

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nn(c2NC(=O)N(C)C(=O)c12)CC

InChI:

InChI=1/C14H13ClN4O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)11(17-19)8-4-6-9(15)7-5-8/h4-7H,3H2,1-2H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1051 kcal/mol

Physical Properties
Molecular Weight: 304.737 g/mol	logS: -3.9299	SlogP: 3.1073	Reactive groups: 0

Topological Properties
Globularity: 0.0666175	Sterimol/B1: 2.04018	Sterimol/B2: 2.23287	Sterimol/B3: 3.7986
Sterimol/B4: 8.93265	Sterimol/L: 13.9845

Surface and Volume Properties
Accessible surface: 512.919	Positive charged surface: 295.668	Negative charged surface: 217.252	Volume: 265.5
Hydrophobic surface: 388.615	Hydrophilic surface: 124.304

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.