MMsINC Database Search


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MMsINC code: MMs02126265

Type: Neutral
Formula: C₉H₈N₄O₅

SMILES:

O=C(N)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.057 kcal/mol

Physical Properties
Molecular Weight: 252.186 g/mol	logS: -3.29371	SlogP: 0.4219	Reactive groups: 1

Topological Properties
Globularity: 0.0459704	Sterimol/B1: 2.28047	Sterimol/B2: 3.26363	Sterimol/B3: 3.51599
Sterimol/B4: 6.04155	Sterimol/L: 11.1592

Surface and Volume Properties
Accessible surface: 401.256	Positive charged surface: 168.251	Negative charged surface: 233.005	Volume: 195.125
Hydrophobic surface: 161.552	Hydrophilic surface: 239.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.