MMsINC Database Search


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MMsINC code: MMs02326713

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

OC(=O)c1c2cc(N)ccc2[nH]c1

InChI:

InChI=1/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5691 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.36506	SlogP: 1.4483	Reactive groups: 0

Topological Properties
Globularity: 1.26322e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09812	Sterimol/B3: 3.62324
Sterimol/B4: 4.82559	Sterimol/L: 11.0552

Surface and Volume Properties
Accessible surface: 356.95	Positive charged surface: 205.1	Negative charged surface: 145.763	Volume: 160.25
Hydrophobic surface: 149.767	Hydrophilic surface: 207.183

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

MMs02326714
NCID-ZINC01695863