MMsINC Database Search


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MMsINC code: MMs00850313

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C16H17N3O/c1-2-19-11-18-14-9-13(7-8-15(14)19)17-10-12-5-3-4-6-16(12)20/h3-9,11,17,20H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6007 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.22821	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0635405	Sterimol/B1: 2.16154	Sterimol/B2: 3.29808	Sterimol/B3: 4.3374
Sterimol/B4: 5.45121	Sterimol/L: 16.6929

Surface and Volume Properties
Accessible surface: 515.517	Positive charged surface: 337.923	Negative charged surface: 177.594	Volume: 269.25
Hydrophobic surface: 404.951	Hydrophilic surface: 110.566

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.