MMsINC Database Search


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MMsINC code: MMs02209567

Type: Neutral
Formula: C₉H₉N₃O₄

SMILES:

O=[N+]([O-])c1c2NCCCc2ccc1[N+](=O)[O-]

InChI:

InChI=1/C9H9N3O4/c13-11(14)7-4-3-6-2-1-5-10-8(6)9(7)12(15)16/h3-4,10H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5094 kcal/mol

Physical Properties
Molecular Weight: 223.188 g/mol	logS: -3.14744	SlogP: 1.86107	Reactive groups: 0

Topological Properties
Globularity: 0.0660877	Sterimol/B1: 2.50224	Sterimol/B2: 2.92493	Sterimol/B3: 2.97609
Sterimol/B4: 6.37662	Sterimol/L: 11.6019

Surface and Volume Properties
Accessible surface: 385.428	Positive charged surface: 194.221	Negative charged surface: 191.207	Volume: 181.375
Hydrophobic surface: 213.437	Hydrophilic surface: 171.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.