MMsINC Database Search


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MMsINC code: MMs03289779

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O(CCO)c1cc2[nH]c(nc2cc1)NC(OC)=O

InChI:

InChI=1/C11H13N3O4/c1-17-11(16)14-10-12-8-3-2-7(18-5-4-15)6-9(8)13-10/h2-3,6,15H,4-5H2,1H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0664 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -2.53307	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0114791	Sterimol/B1: 2.56732	Sterimol/B2: 2.56816	Sterimol/B3: 2.74779
Sterimol/B4: 5.89823	Sterimol/L: 17.1956

Surface and Volume Properties
Accessible surface: 483.158	Positive charged surface: 356.427	Negative charged surface: 126.731	Volume: 222.125
Hydrophobic surface: 300.625	Hydrophilic surface: 182.533

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.