MMsINC Database Search


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MMsINC code: MMs02334718

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

OC(Cc1ccncc1)c1ccccc1N

InChI:

InChI=1/C13H14N2O/c14-12-4-2-1-3-11(12)13(16)9-10-5-7-15-8-6-10/h1-8,13,16H,9,14H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7894 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -1.44801	SlogP: 2.03537	Reactive groups: 0

Topological Properties
Globularity: 0.0355223	Sterimol/B1: 2.44584	Sterimol/B2: 2.70071	Sterimol/B3: 3.13885
Sterimol/B4: 5.73349	Sterimol/L: 13.5318

Surface and Volume Properties
Accessible surface: 425.722	Positive charged surface: 277.272	Negative charged surface: 148.45	Volume: 217.625
Hydrophobic surface: 339.329	Hydrophilic surface: 86.393

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

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.