MMsINC Database Search


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MMsINC code: MMs01740346

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h1-12,14,21,24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6792 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.72486	SlogP: 4.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0495231	Sterimol/B1: 2.97612	Sterimol/B2: 3.71134	Sterimol/B3: 3.86936
Sterimol/B4: 5.93639	Sterimol/L: 18.5935

Surface and Volume Properties
Accessible surface: 582.34	Positive charged surface: 338.22	Negative charged surface: 244.12	Volume: 311.25
Hydrophobic surface: 494.433	Hydrophilic surface: 87.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.