MMsINC Database Search


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MMsINC code: MMs00209090

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h1-8,10H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7875 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.1582	SlogP: 2.26277	Reactive groups: 0

Topological Properties
Globularity: 0.0907932	Sterimol/B1: 3.24594	Sterimol/B2: 3.43813	Sterimol/B3: 4.09004
Sterimol/B4: 4.72084	Sterimol/L: 14.0982

Surface and Volume Properties
Accessible surface: 440.096	Positive charged surface: 289.066	Negative charged surface: 151.029	Volume: 213.875
Hydrophobic surface: 385.771	Hydrophilic surface: 54.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.