MMsINC Database Search


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MMsINC code: MMs03241025

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O(C)c1ccccc1\C=N\Nc1ncccc1

InChI:

InChI=1/C13H13N3O/c1-17-12-7-3-2-6-11(12)10-15-16-13-8-4-5-9-14-13/h2-10H,1H3,(H,14,16)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.947 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.11041	SlogP: 2.5362	Reactive groups: 0

Topological Properties
Globularity: 0.00433239	Sterimol/B1: 1.98865	Sterimol/B2: 2.37274	Sterimol/B3: 2.37637
Sterimol/B4: 6.94605	Sterimol/L: 14.6364

Surface and Volume Properties
Accessible surface: 463.879	Positive charged surface: 325.199	Negative charged surface: 138.679	Volume: 230
Hydrophobic surface: 403.355	Hydrophilic surface: 60.524

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.