MMsINC Database Search


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MMsINC code: MMs03154075

Type: Neutral
Formula: C₁₂H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(CCOC)c(nc1)N

InChI:

InChI=1/C12H14ClN3O/c1-17-7-6-16-11(8-15-12(16)14)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1468 kcal/mol

Physical Properties
Molecular Weight: 251.717 g/mol	logS: -3.47784	SlogP: 2.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0577533	Sterimol/B1: 2.33754	Sterimol/B2: 2.37221	Sterimol/B3: 3.59027
Sterimol/B4: 7.8845	Sterimol/L: 12.4495

Surface and Volume Properties
Accessible surface: 462.802	Positive charged surface: 297.392	Negative charged surface: 165.41	Volume: 237
Hydrophobic surface: 362.355	Hydrophilic surface: 100.447

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.