MMsINC Database Search


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MMsINC code: MMs00333309

Type: Neutral
Formula: C₁₈H₁₁N₅O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c2c(nccc2)c1Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H11N5O4/c24-22(25)14-10-15(23(26)27)18(17-12(14)6-3-9-20-17)21-13-7-1-4-11-5-2-8-19-16(11)13/h1-10,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.044 kcal/mol

Physical Properties
Molecular Weight: 361.317 g/mol	logS: -5.76274	SlogP: 4.343	Reactive groups: 0

Topological Properties
Globularity: 0.125382	Sterimol/B1: 2.39824	Sterimol/B2: 4.38447	Sterimol/B3: 6.11629
Sterimol/B4: 6.63573	Sterimol/L: 15.2932

Surface and Volume Properties
Accessible surface: 551.315	Positive charged surface: 270.321	Negative charged surface: 271.005	Volume: 302.75
Hydrophobic surface: 377.762	Hydrophilic surface: 173.553

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.