MMsINC Database Search


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MMsINC code: MMs00524469

Type: Neutral
Formula: C₁₄H₁₅ClN₄O₂

SMILES:

Clc1cn(nc1C(=O)Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C14H15ClN4O2/c1-3-19-8-12(15)13(18-19)14(21)17-11-6-4-10(5-7-11)16-9(2)20/h4-8H,3H2,1-2H3,(H,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5589 kcal/mol

Physical Properties
Molecular Weight: 306.753 g/mol	logS: -3.10879	SlogP: 3.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0208561	Sterimol/B1: 2.15514	Sterimol/B2: 3.03489	Sterimol/B3: 3.24294
Sterimol/B4: 7.58916	Sterimol/L: 17.4182

Surface and Volume Properties
Accessible surface: 555.215	Positive charged surface: 320.285	Negative charged surface: 234.93	Volume: 275.75
Hydrophobic surface: 409.133	Hydrophilic surface: 146.082

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.