MMsINC Database Search


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MMsINC code: MMs03295865

Type: Neutral
Formula: C₁₉H₁₃N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C(n1nnc2c1cccc2)n1nnc2c1cccc2

InChI:

InChI=1/C19H13N7O2/c27-26(28)14-11-9-13(10-12-14)19(24-17-7-3-1-5-15(17)20-22-24)25-18-8-4-2-6-16(18)21-23-25/h1-12,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.888 kcal/mol

Physical Properties
Molecular Weight: 371.36 g/mol	logS: -4.94966	SlogP: 3.2749	Reactive groups: 0

Topological Properties
Globularity: 0.246074	Sterimol/B1: 2.363	Sterimol/B2: 3.73493	Sterimol/B3: 4.25981
Sterimol/B4: 11.2385	Sterimol/L: 13.153

Surface and Volume Properties
Accessible surface: 589.584	Positive charged surface: 235.704	Negative charged surface: 353.881	Volume: 326.375
Hydrophobic surface: 416.576	Hydrophilic surface: 173.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.