MMsINC Database Search


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MMsINC code: MMs03109641

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1ccccc1

InChI:

InChI=1/C18H15N3O2/c1-2-4-13(5-3-1)9-20-18-15(10-19-11-21-18)14-6-7-16-17(8-14)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3648 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.54484	SlogP: 3.7508	Reactive groups: 0

Topological Properties
Globularity: 0.123523	Sterimol/B1: 2.78373	Sterimol/B2: 3.65091	Sterimol/B3: 3.79565
Sterimol/B4: 9.30175	Sterimol/L: 13.2617

Surface and Volume Properties
Accessible surface: 547.589	Positive charged surface: 366.328	Negative charged surface: 177.071	Volume: 291.375
Hydrophobic surface: 421.164	Hydrophilic surface: 126.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.