MMsINC Database Search


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MMsINC code: MMs02992531

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O/c1-12-4-6-13(7-5-12)8-9-15(18)17-14-3-2-10-16-11-14/h2-11H,1H3,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7115 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.07647	SlogP: 3.04192	Reactive groups: 0

Topological Properties
Globularity: 0.00873438	Sterimol/B1: 2.52157	Sterimol/B2: 2.59163	Sterimol/B3: 3.45904
Sterimol/B4: 4.45336	Sterimol/L: 17.4739

Surface and Volume Properties
Accessible surface: 492.903	Positive charged surface: 303.847	Negative charged surface: 189.056	Volume: 243.75
Hydrophobic surface: 430.395	Hydrophilic surface: 62.508

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.