MMsINC Database Search


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MMsINC code: MMs01207180

Type: Neutral
Formula: C₁₅H₁₄ClN₃O

SMILES:

Clc1cc2nc(nc(NC(C)C)c2cc1)-c1occc1

InChI:

InChI=1/C15H14ClN3O/c1-9(2)17-14-11-6-5-10(16)8-12(11)18-15(19-14)13-4-3-7-20-13/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4081 kcal/mol

Physical Properties
Molecular Weight: 287.75 g/mol	logS: -5.88396	SlogP: 4.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0559851	Sterimol/B1: 2.49409	Sterimol/B2: 2.57169	Sterimol/B3: 4.13861
Sterimol/B4: 10.7663	Sterimol/L: 13.0103

Surface and Volume Properties
Accessible surface: 527.63	Positive charged surface: 272.725	Negative charged surface: 249.275	Volume: 268
Hydrophobic surface: 438.269	Hydrophilic surface: 89.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.