MMsINC Database Search


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MMsINC code: MMs00565644

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C15H11ClN2O2/c16-11-2-4-15-17-12(9-18(15)8-11)10-1-3-13-14(7-10)20-6-5-19-13/h1-4,7-9H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6211 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.09133	SlogP: 3.4942	Reactive groups: 0

Topological Properties
Globularity: 0.00948937	Sterimol/B1: 2.6931	Sterimol/B2: 2.90074	Sterimol/B3: 2.96607
Sterimol/B4: 5.96348	Sterimol/L: 17.0696

Surface and Volume Properties
Accessible surface: 487.961	Positive charged surface: 268.959	Negative charged surface: 219.003	Volume: 253.25
Hydrophobic surface: 440.238	Hydrophilic surface: 47.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.