MMsINC Database Search


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MMsINC code: MMs02225629

Type: Neutral
Formula: C₁₂H₇N₅O₄

SMILES:

O=C1NC(=O)Nc2ncc(nc12)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H7N5O4/c18-11-9-10(15-12(19)16-11)13-5-8(14-9)6-2-1-3-7(4-6)17(20)21/h1-5H,(H2,13,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.549 kcal/mol

Physical Properties
Molecular Weight: 285.219 g/mol	logS: -3.07121	SlogP: 1.3271	Reactive groups: 0

Topological Properties
Globularity: 0.000412848	Sterimol/B1: 2.097	Sterimol/B2: 2.24479	Sterimol/B3: 2.68621
Sterimol/B4: 6.53974	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 450.371	Positive charged surface: 211.557	Negative charged surface: 233.278	Volume: 227.75
Hydrophobic surface: 166.354	Hydrophilic surface: 284.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.