MMsINC Database Search


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MMsINC code: MMs01110576

Type: Neutral
Formula: C₁₄H₁₂N₆O₅

SMILES:

O=C(N)CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H12N6O5/c15-14(21)9-18(11-5-7-13(8-6-11)20(24)25)17-16-10-1-3-12(4-2-10)19(22)23/h1-8H,9H2,(H2,15,21)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.247 kcal/mol

Physical Properties
Molecular Weight: 344.287 g/mol	logS: -4.90957	SlogP: 2.4936	Reactive groups: 0

Topological Properties
Globularity: 0.0212795	Sterimol/B1: 2.41161	Sterimol/B2: 3.81319	Sterimol/B3: 5.04224
Sterimol/B4: 6.63394	Sterimol/L: 17.7572

Surface and Volume Properties
Accessible surface: 572.109	Positive charged surface: 240.091	Negative charged surface: 332.018	Volume: 285.375
Hydrophobic surface: 297.504	Hydrophilic surface: 274.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.