MMsINC Database Search


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MMsINC code: MMs02838510

Type: Neutral
Formula: C₇H₆N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])C=1NC(=O)N(N=1)C

InChI:

InChI=1/C7H6N4O4/c1-10-7(12)8-6(9-10)4-2-3-5(15-4)11(13)14/h2-3H,1H3,(H,8,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8782 kcal/mol

Physical Properties
Molecular Weight: 210.149 g/mol	logS: -2.86214	SlogP: 0.5044	Reactive groups: 0

Topological Properties
Globularity: 0.00773794	Sterimol/B1: 2.37332	Sterimol/B2: 2.37705	Sterimol/B3: 3.21002
Sterimol/B4: 4.56879	Sterimol/L: 13.2727

Surface and Volume Properties
Accessible surface: 389.175	Positive charged surface: 206.639	Negative charged surface: 182.536	Volume: 164.75
Hydrophobic surface: 172.265	Hydrophilic surface: 216.91

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.