MMsINC Database Search


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MMsINC code: MMs00446593

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

OC1=CC=2N(N=C1c1ccccc1)C(=O)c1c(N=2)cccc1

InChI:

InChI=1/C17H11N3O2/c21-14-10-15-18-13-9-5-4-8-12(13)17(22)20(15)19-16(14)11-6-2-1-3-7-11/h1-10,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6317 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.72014	SlogP: 3.0322	Reactive groups: 0

Topological Properties
Globularity: 0.00990454	Sterimol/B1: 2.57184	Sterimol/B2: 2.64984	Sterimol/B3: 3.3092
Sterimol/B4: 5.79618	Sterimol/L: 16.3704

Surface and Volume Properties
Accessible surface: 498.504	Positive charged surface: 275.277	Negative charged surface: 223.227	Volume: 264.5
Hydrophobic surface: 388.927	Hydrophilic surface: 109.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.