MMsINC Database Search


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MMsINC code: MMs02609173

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1cccc1CNc1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H15N3O2/c1-20-14-6-4-12(5-7-14)13-9-17-16(18-10-13)19-11-15-3-2-8-21-15/h2-10H,11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2585 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.68217	SlogP: 3.6237	Reactive groups: 0

Topological Properties
Globularity: 0.0160515	Sterimol/B1: 3.05561	Sterimol/B2: 3.10741	Sterimol/B3: 3.4322
Sterimol/B4: 4.62007	Sterimol/L: 19.639

Surface and Volume Properties
Accessible surface: 541.853	Positive charged surface: 347.73	Negative charged surface: 182.744	Volume: 272
Hydrophobic surface: 462.592	Hydrophilic surface: 79.261

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.