MMsINC Database Search


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MMsINC code: MMs03217549

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

Oc1cc2c3c4c(ccc3[nH]c2cc1)cncc4

InChI:

InChI=1/C15H10N2O/c18-10-2-4-13-12(7-10)15-11-5-6-16-8-9(11)1-3-14(15)17-13/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2516 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -3.77925	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.00285138	Sterimol/B1: 2.11379	Sterimol/B2: 2.23863	Sterimol/B3: 4.78834
Sterimol/B4: 5.21727	Sterimol/L: 12.8222

Surface and Volume Properties
Accessible surface: 427.995	Positive charged surface: 247.683	Negative charged surface: 157.967	Volume: 220.75
Hydrophobic surface: 337.742	Hydrophilic surface: 90.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.