MMsINC Database Search


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MMsINC code: MMs02495227

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

Oc1ccccc1C1=NCCN=C(C1)C(O)=O

InChI:

InChI=1/C12H12N2O3/c15-11-4-2-1-3-8(11)9-7-10(12(16)17)14-6-5-13-9/h1-4,15H,5-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.86 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.87533	SlogP: 1.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0294451	Sterimol/B1: 2.87067	Sterimol/B2: 2.92804	Sterimol/B3: 3.03166
Sterimol/B4: 6.51597	Sterimol/L: 13.1197

Surface and Volume Properties
Accessible surface: 431.643	Positive charged surface: 295.497	Negative charged surface: 136.147	Volume: 211.5
Hydrophobic surface: 280.272	Hydrophilic surface: 151.371

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02495228
NCID-ZINC05759125