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MMsINC code: MMs03102059

Type: Ionized
Formula: C₁₄H₁₄ClN₄O₂-

SMILES:

Clc1nc(nc(Nc2cccc(C)c2C)c1)NCC(=O)[O-]

InChI:

InChI=1/C14H15ClN4O2/c1-8-4-3-5-10(9(8)2)17-12-6-11(15)18-14(19-12)16-7-13(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H2,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6423 kcal/mol

Physical Properties
Molecular Weight: 305.745 g/mol	logS: -4.55375	SlogP: 1.65224	Reactive groups: 0

Topological Properties
Globularity: 0.0441449	Sterimol/B1: 2.60039	Sterimol/B2: 3.61279	Sterimol/B3: 3.99087
Sterimol/B4: 6.99741	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 542.202	Positive charged surface: 278.63	Negative charged surface: 263.572	Volume: 275.5
Hydrophobic surface: 393.032	Hydrophilic surface: 149.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03102058
PUBCHEM-ZINC04214883