MMsINC Database Search


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MMsINC code: MMs02842768

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1cccnc1)Cc1cccnc1

InChI:

InChI=1/C12H10N2O2/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6592 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.01823	SlogP: 2.1	Reactive groups: 0

Topological Properties
Globularity: 0.0635485	Sterimol/B1: 2.61376	Sterimol/B2: 3.08704	Sterimol/B3: 4.60492
Sterimol/B4: 4.69749	Sterimol/L: 14.3643

Surface and Volume Properties
Accessible surface: 433.261	Positive charged surface: 303.289	Negative charged surface: 129.972	Volume: 206.375
Hydrophobic surface: 358.988	Hydrophilic surface: 74.273

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.