MMsINC Database Search


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MMsINC code: MMs01982791

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CC)c1ccc(NCc2nc3n(c2)C=CC=C3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5197 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.71059	SlogP: 3.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0360685	Sterimol/B1: 2.75285	Sterimol/B2: 3.70181	Sterimol/B3: 3.74784
Sterimol/B4: 4.39707	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 543.766	Positive charged surface: 338.863	Negative charged surface: 204.903	Volume: 272.125
Hydrophobic surface: 458.213	Hydrophilic surface: 85.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.