MMsINC Database Search


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MMsINC code: MMs02671861

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O1c2c(C=C(N)C1=O)c(cnc2C)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2038 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.35418	SlogP: 0.36732	Reactive groups: 0

Topological Properties
Globularity: 0.0355305	Sterimol/B1: 2.14396	Sterimol/B2: 2.51549	Sterimol/B3: 2.68573
Sterimol/B4: 7.9703	Sterimol/L: 10.6349

Surface and Volume Properties
Accessible surface: 389.766	Positive charged surface: 273.672	Negative charged surface: 116.094	Volume: 183.375
Hydrophobic surface: 207.787	Hydrophilic surface: 181.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.