MMsINC Database Search


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MMsINC code: MMs00127715

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1OC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H15ClN4O3/c1-18-12-11(13(21)19(2)15(18)22)20(14(17-12)23-3)8-9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2824 kcal/mol

Physical Properties
Molecular Weight: 334.763 g/mol	logS: -3.84264	SlogP: 2.5016	Reactive groups: 0

Topological Properties
Globularity: 0.132347	Sterimol/B1: 2.44563	Sterimol/B2: 4.7224	Sterimol/B3: 4.90046
Sterimol/B4: 6.71338	Sterimol/L: 12.6082

Surface and Volume Properties
Accessible surface: 525.815	Positive charged surface: 378.033	Negative charged surface: 147.781	Volume: 291.125
Hydrophobic surface: 435.908	Hydrophilic surface: 89.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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.