MMsINC Database Search


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MMsINC code: MMs02668436

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(Nc1nc(ccn1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-13-11-12-19-18(20-13)21-17(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5704 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.59924	SlogP: 3.70432	Reactive groups: 0

Topological Properties
Globularity: 0.0018274	Sterimol/B1: 2.10575	Sterimol/B2: 2.39384	Sterimol/B3: 2.51235
Sterimol/B4: 6.02511	Sterimol/L: 18.6595

Surface and Volume Properties
Accessible surface: 545.611	Positive charged surface: 308.701	Negative charged surface: 226.29	Volume: 285.25
Hydrophobic surface: 474.036	Hydrophilic surface: 71.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.