MMsINC Database Search


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MMsINC code: MMs00355052

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O=C(N)c1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N4O5/c14-13(18)8-2-1-3-9(6-8)15-11-5-4-10(16(19)20)7-12(11)17(21)22/h1-7,15H,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.777 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.83778	SlogP: 2.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0959516	Sterimol/B1: 2.18921	Sterimol/B2: 2.95629	Sterimol/B3: 5.2241
Sterimol/B4: 5.32555	Sterimol/L: 15.7994

Surface and Volume Properties
Accessible surface: 487.992	Positive charged surface: 208.135	Negative charged surface: 279.857	Volume: 246.25
Hydrophobic surface: 221.461	Hydrophilic surface: 266.531

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