MMsINC Database Search


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MMsINC code: MMs02652593

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CCn1nnc2c1cccc2)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9165 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.52978	SlogP: 3.39354	Reactive groups: 0

Topological Properties
Globularity: 0.0756954	Sterimol/B1: 2.50847	Sterimol/B2: 4.24167	Sterimol/B3: 4.31843
Sterimol/B4: 6.44504	Sterimol/L: 15.7883

Surface and Volume Properties
Accessible surface: 531.063	Positive charged surface: 305.437	Negative charged surface: 225.627	Volume: 269.75
Hydrophobic surface: 470.937	Hydrophilic surface: 60.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.