MMsINC Database Search


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MMsINC code: MMs03237611

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(Nc1cc2nc3c(cc2cc1)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6495 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.02955	SlogP: 3.3464	Reactive groups: 0

Topological Properties
Globularity: 0.00871276	Sterimol/B1: 2.54016	Sterimol/B2: 2.57394	Sterimol/B3: 3.79839
Sterimol/B4: 4.84354	Sterimol/L: 15.652

Surface and Volume Properties
Accessible surface: 453.863	Positive charged surface: 254.049	Negative charged surface: 189.267	Volume: 232.625
Hydrophobic surface: 374.682	Hydrophilic surface: 79.181

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.