MMsINC Database Search


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MMsINC code: MMs02356796

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(\C=C\c1cccnc1)\C=C\c1cccnc1

InChI:

InChI=1/C15H12N2O/c18-15(7-5-13-3-1-9-16-11-13)8-6-14-4-2-10-17-12-14/h1-12H/b7-5+,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1272 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -1.95305	SlogP: 2.7723	Reactive groups: 1

Topological Properties
Globularity: 2.59861e-07	Sterimol/B1: 2.09755	Sterimol/B2: 2.10288	Sterimol/B3: 3.80907
Sterimol/B4: 3.87292	Sterimol/L: 17.0929

Surface and Volume Properties
Accessible surface: 485.188	Positive charged surface: 300.641	Negative charged surface: 184.547	Volume: 240.75
Hydrophobic surface: 419.482	Hydrophilic surface: 65.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.