MMsINC Database Search


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MMsINC code: MMs03264854

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(CC)c1ccccc1\C=N\Nc1ncccc1

InChI:

InChI=1/C14H15N3O/c1-2-18-13-8-4-3-7-12(13)11-16-17-14-9-5-6-10-15-14/h3-11H,2H2,1H3,(H,15,17)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2577 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.43762	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.00865504	Sterimol/B1: 2.37703	Sterimol/B2: 2.37867	Sterimol/B3: 2.56642
Sterimol/B4: 7.59979	Sterimol/L: 14.6081

Surface and Volume Properties
Accessible surface: 470.852	Positive charged surface: 320.447	Negative charged surface: 150.405	Volume: 246.625
Hydrophobic surface: 398.4	Hydrophilic surface: 72.452

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.