MMsINC Database Search


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MMsINC code: MMs02815164

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(CC)C(=O)Nc1ncc(\N=C\c2ccccc2)cc1

InChI:

InChI=1/C15H15N3O2/c1-2-20-15(19)18-14-9-8-13(11-17-14)16-10-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4231 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.96886	SlogP: 3.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0131015	Sterimol/B1: 2.59448	Sterimol/B2: 2.80444	Sterimol/B3: 3.19404
Sterimol/B4: 5.4431	Sterimol/L: 19.1781

Surface and Volume Properties
Accessible surface: 547.417	Positive charged surface: 362.344	Negative charged surface: 185.074	Volume: 265.5
Hydrophobic surface: 428.402	Hydrophilic surface: 119.015

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.