MMsINC Database Search


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MMsINC code: MMs03521892

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O1Cc2c(C=NCC1=O)c(O)c(nc2)C

InChI:

InChI=1/C10H10N2O3/c1-6-10(14)8-3-11-4-9(13)15-5-7(8)2-12-6/h2-3,14H,4-5H2,1H3/b11-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.723 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -0.70963	SlogP: 0.83772	Reactive groups: 0

Topological Properties
Globularity: 0.0525888	Sterimol/B1: 2.47261	Sterimol/B2: 3.11228	Sterimol/B3: 3.5527
Sterimol/B4: 4.84148	Sterimol/L: 12.1686

Surface and Volume Properties
Accessible surface: 390.307	Positive charged surface: 280.502	Negative charged surface: 109.805	Volume: 183
Hydrophobic surface: 251.594	Hydrophilic surface: 138.713

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.