MMsINC Database Search


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MMsINC code: MMs03917991

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

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

InChI:

InChI=1/C13H10N2O/c16-13(12-4-2-8-15-10-12)6-5-11-3-1-7-14-9-11/h1-10H/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3853 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -1.44723	SlogP: 2.3727	Reactive groups: 1

Topological Properties
Globularity: 0.0430538	Sterimol/B1: 2.31459	Sterimol/B2: 3.33418	Sterimol/B3: 3.75634
Sterimol/B4: 4.84858	Sterimol/L: 13.7894

Surface and Volume Properties
Accessible surface: 418.539	Positive charged surface: 279.281	Negative charged surface: 139.258	Volume: 208.625
Hydrophobic surface: 371.742	Hydrophilic surface: 46.797

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.