MMsINC Database Search


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MMsINC code: MMs02343616

Type: Neutral
Formula: C₇H₇N₅O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)NC(=O)N

InChI:

InChI=1/C7H7N5O5/c8-6(13)10-7(14)11-9-3-4-1-2-5(17-4)12(15)16/h1-3H,(H4,8,10,11,13,14)/b9-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4157 kcal/mol

Physical Properties
Molecular Weight: 241.163 g/mol	logS: -2.79905	SlogP: -0.1004	Reactive groups: 0

Topological Properties
Globularity: 0.00318805	Sterimol/B1: 2.19308	Sterimol/B2: 2.23667	Sterimol/B3: 2.81267
Sterimol/B4: 6.42905	Sterimol/L: 14.1748

Surface and Volume Properties
Accessible surface: 430.841	Positive charged surface: 227.292	Negative charged surface: 203.549	Volume: 185.875
Hydrophobic surface: 108.256	Hydrophilic surface: 322.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.