MMsINC Database Search


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MMsINC code: MMs00341266

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CCCn1nnc2c1cccc2)c1ccccc1C

InChI:

InChI=1/C16H17N3O/c1-13-7-2-5-10-16(13)20-12-6-11-19-15-9-4-3-8-14(15)17-18-19/h2-5,7-10H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2296 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.25763	SlogP: 3.47522	Reactive groups: 0

Topological Properties
Globularity: 0.0717182	Sterimol/B1: 2.03812	Sterimol/B2: 3.80282	Sterimol/B3: 4.777
Sterimol/B4: 6.51301	Sterimol/L: 16.6476

Surface and Volume Properties
Accessible surface: 535.577	Positive charged surface: 307.452	Negative charged surface: 228.125	Volume: 269.75
Hydrophobic surface: 474.841	Hydrophilic surface: 60.736

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.