MMsINC Database Search


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MMsINC code: MMs02519554

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

Oc1c(cc(cc1O)\C=N/OC)\C=N\OC

InChI:

InChI=1/C10H12N2O4/c1-15-11-5-7-3-8(6-12-16-2)10(14)9(13)4-7/h3-6,13-14H,1-2H3/b11-5-,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6646 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.1283	SlogP: 1.0584	Reactive groups: 0

Topological Properties
Globularity: 0.0158869	Sterimol/B1: 2.27028	Sterimol/B2: 2.67469	Sterimol/B3: 4.05777
Sterimol/B4: 4.73209	Sterimol/L: 15.4914

Surface and Volume Properties
Accessible surface: 451.074	Positive charged surface: 361.949	Negative charged surface: 89.1251	Volume: 205.25
Hydrophobic surface: 292.088	Hydrophilic surface: 158.986

Pharmacophoric Properties
Hydrogen bond donors: 2	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.