MMsINC Database Search


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MMsINC code: MMs00122041

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C15H12N2O/c1-11-5-4-6-12(9-11)17-10-16-14-8-3-2-7-13(14)15(17)18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.768 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.27952	SlogP: 3.31522	Reactive groups: 0

Topological Properties
Globularity: 0.0744296	Sterimol/B1: 2.50719	Sterimol/B2: 2.53249	Sterimol/B3: 4.10611
Sterimol/B4: 5.33829	Sterimol/L: 14.5062

Surface and Volume Properties
Accessible surface: 456.113	Positive charged surface: 264.639	Negative charged surface: 191.474	Volume: 231.75
Hydrophobic surface: 392.46	Hydrophilic surface: 63.653

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.