MMsINC Database Search


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MMsINC code: MMs00186385

Type: Neutral
Formula: C₁₃H₁₁ClN₄O₂

SMILES:

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

InChI:

InChI=1/C13H11ClN4O2/c1-17-12(19)9-10(7-3-5-8(14)6-4-7)16-18(2)11(9)15-13(17)20/h3-6H,1-2H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3957 kcal/mol

Physical Properties
Molecular Weight: 290.71 g/mol	logS: -3.60269	SlogP: 2.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0379517	Sterimol/B1: 2.30219	Sterimol/B2: 2.53109	Sterimol/B3: 2.91691
Sterimol/B4: 8.60852	Sterimol/L: 14.3555

Surface and Volume Properties
Accessible surface: 481.976	Positive charged surface: 281.041	Negative charged surface: 200.935	Volume: 249
Hydrophobic surface: 374.565	Hydrophilic surface: 107.411

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.