MMsINC Database Search


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MMsINC code: MMs02333009

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

O=C1Nc2c(-c3c1cccc3)c(N)ccc2

InChI:

InChI=1/C13H10N2O/c14-10-6-3-7-11-12(10)8-4-1-2-5-9(8)13(16)15-11/h1-7H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7845 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.85663	SlogP: 2.5015	Reactive groups: 0

Topological Properties
Globularity: 0.00680326	Sterimol/B1: 2.10441	Sterimol/B2: 2.1154	Sterimol/B3: 3.01872
Sterimol/B4: 6.5258	Sterimol/L: 12.1366

Surface and Volume Properties
Accessible surface: 387.161	Positive charged surface: 222.062	Negative charged surface: 153.722	Volume: 200.25
Hydrophobic surface: 271.398	Hydrophilic surface: 115.763

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.