MMsINC Database Search


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MMsINC code: MMs02262369

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C1Nc2c3c1cc(N)cc3ccc2

InChI:

InChI=1/C11H8N2O/c12-7-4-6-2-1-3-9-10(6)8(5-7)11(14)13-9/h1-5H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3619 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -3.30813	SlogP: 1.9877	Reactive groups: 0

Topological Properties
Globularity: 3.37659e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.09824	Sterimol/B3: 2.88435
Sterimol/B4: 7.16392	Sterimol/L: 10.8145

Surface and Volume Properties
Accessible surface: 364.436	Positive charged surface: 211.459	Negative charged surface: 142.157	Volume: 170.375
Hydrophobic surface: 216.762	Hydrophilic surface: 147.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.