MMsINC Database Search


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MMsINC code: MMs03537608

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=CC(=NC1=O)NO

InChI:

InChI=1/C9H13N3O5/c13-4-6-5(14)3-8(17-6)12-2-1-7(11-16)10-9(12)15/h1-2,5-6,8,13-14,16H,3-4H2,(H,10,11,15)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0564 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.28011	SlogP: -1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.123852	Sterimol/B1: 2.44895	Sterimol/B2: 3.19691	Sterimol/B3: 4.4406
Sterimol/B4: 4.85099	Sterimol/L: 12.9694

Surface and Volume Properties
Accessible surface: 431.788	Positive charged surface: 292.789	Negative charged surface: 138.999	Volume: 205.625
Hydrophobic surface: 184.728	Hydrophilic surface: 247.06

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.