MMsINC Database Search


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MMsINC code: MMs02191866

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1cccc(\C=N\c2cccnc2)c1O

InChI:

InChI=1/C13H12N2O2/c1-17-12-6-2-4-10(13(12)16)8-15-11-5-3-7-14-9-11/h2-9,16H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0894 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.73991	SlogP: 2.5464	Reactive groups: 0

Topological Properties
Globularity: 0.026856	Sterimol/B1: 2.4862	Sterimol/B2: 2.76362	Sterimol/B3: 2.8481
Sterimol/B4: 5.95405	Sterimol/L: 14.9272

Surface and Volume Properties
Accessible surface: 461.483	Positive charged surface: 338.02	Negative charged surface: 123.463	Volume: 221.25
Hydrophobic surface: 386.294	Hydrophilic surface: 75.189

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

MMs02191867
NANOSIN-ZINC00255245