MMsINC Database Search


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MMsINC code: MMs02513262

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8307 kcal/mol

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

Topological Properties
Globularity: 0.0660812	Sterimol/B1: 2.92995	Sterimol/B2: 3.12611	Sterimol/B3: 3.42209
Sterimol/B4: 4.98628	Sterimol/L: 11.8081

Surface and Volume Properties
Accessible surface: 381.076	Positive charged surface: 215.717	Negative charged surface: 165.359	Volume: 171.875
Hydrophobic surface: 156.473	Hydrophilic surface: 224.603

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.