MMsINC Database Search


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MMsINC code: MMs02324793

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(\N=C\c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c1-2-4-13(5-3-1)11-16-15-10-12-6-8-14-9-7-12/h1-10H,11H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7582 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.1283	SlogP: 2.8987	Reactive groups: 0

Topological Properties
Globularity: 0.0561017	Sterimol/B1: 3.35639	Sterimol/B2: 3.61696	Sterimol/B3: 3.62158
Sterimol/B4: 4.33071	Sterimol/L: 15.7299

Surface and Volume Properties
Accessible surface: 469.518	Positive charged surface: 312.021	Negative charged surface: 157.497	Volume: 218.125
Hydrophobic surface: 413.07	Hydrophilic surface: 56.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.