MMsINC Database Search


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MMsINC code: MMs02513265

Type: Neutral
Formula: C₈H₉N₃O₄

SMILES:

OC1Nc2cc([N+](=O)[O-])ccc2NC1O

InChI:

InChI=1/C8H9N3O4/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7/h1-3,7-10,12-13H/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0905 kcal/mol

Physical Properties
Molecular Weight: 211.177 g/mol	logS: -1.27325	SlogP: 0.069	Reactive groups: 0

Topological Properties
Globularity: 0.0638705	Sterimol/B1: 2.9673	Sterimol/B2: 3.12749	Sterimol/B3: 3.20066
Sterimol/B4: 4.9473	Sterimol/L: 12.1945

Surface and Volume Properties
Accessible surface: 380.872	Positive charged surface: 216.421	Negative charged surface: 164.451	Volume: 170.75
Hydrophobic surface: 156.405	Hydrophilic surface: 224.467

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.