MMsINC Database Search


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MMsINC code: MMs03032236

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O(C)c1c2[nH]c(cc2c2c(N(CC2)C(=O)N)c1O)C(O)=O

InChI:

InChI=1/C13H13N3O5/c1-21-11-8-6(4-7(15-8)12(18)19)5-2-3-16(13(14)20)9(5)10(11)17/h4,15,17H,2-3H2,1H3,(H2,14,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9704 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -1.71271	SlogP: 1.02147	Reactive groups: 0

Topological Properties
Globularity: 0.0250458	Sterimol/B1: 2.20511	Sterimol/B2: 2.45469	Sterimol/B3: 3.02773
Sterimol/B4: 8.07904	Sterimol/L: 14.8137

Surface and Volume Properties
Accessible surface: 478.26	Positive charged surface: 333.416	Negative charged surface: 139.169	Volume: 246.75
Hydrophobic surface: 229.447	Hydrophilic surface: 248.813

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03032237
PUBCHEM-ZINC03643567