MMsINC Database Search


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MMsINC code: MMs00840226

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O1C(C(N=C1c1ncccc1)CO)c1ccccc1

InChI:

InChI=1/C15H14N2O2/c18-10-13-14(11-6-2-1-3-7-11)19-15(17-13)12-8-4-5-9-16-12/h1-9,13-14,18H,10H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1688 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.47036	SlogP: 2.0561	Reactive groups: 0

Topological Properties
Globularity: 0.067741	Sterimol/B1: 2.57273	Sterimol/B2: 2.96729	Sterimol/B3: 3.61814
Sterimol/B4: 7.69847	Sterimol/L: 14.6909

Surface and Volume Properties
Accessible surface: 493.376	Positive charged surface: 309.2	Negative charged surface: 184.176	Volume: 246.625
Hydrophobic surface: 399.543	Hydrophilic surface: 93.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.