MMsINC Database Search


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MMsINC code: MMs01928044

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1cc(Nc2nc(nc3c2oc2c3cccc2)CC)ccc1

InChI:

InChI=1/C18H14ClN3O/c1-2-15-21-16-13-8-3-4-9-14(13)23-17(16)18(22-15)20-12-7-5-6-11(19)10-12/h3-10H,2H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.805 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -6.40848	SlogP: 5.33537	Reactive groups: 0

Topological Properties
Globularity: 0.0445862	Sterimol/B1: 2.06416	Sterimol/B2: 2.47503	Sterimol/B3: 5.13148
Sterimol/B4: 8.41466	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 560.397	Positive charged surface: 307.541	Negative charged surface: 247.969	Volume: 296.375
Hydrophobic surface: 480.597	Hydrophilic surface: 79.8

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.