MMsINC Database Search


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MMsINC code: MMs00441876

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)C(C)C

InChI:

InChI=1/C13H14ClN3O2/c1-8(2)13(18)15-7-11-16-12(17-19-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5041 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.47505	SlogP: 2.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0459275	Sterimol/B1: 3.02911	Sterimol/B2: 3.45049	Sterimol/B3: 3.60205
Sterimol/B4: 4.30354	Sterimol/L: 17.4407

Surface and Volume Properties
Accessible surface: 522.594	Positive charged surface: 274.292	Negative charged surface: 248.302	Volume: 252.125
Hydrophobic surface: 385.722	Hydrophilic surface: 136.872

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.