MMsINC Database Search


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MMsINC code: MMs00192806

Type: Neutral
Formula: C₁₈H₁₃N₅O₄

SMILES:

O=C(Nc1cccnc1)c1cc(cc([N+](=O)[O-])c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H13N5O4/c24-17(21-14-3-1-5-19-10-14)12-7-13(9-16(8-12)23(26)27)18(25)22-15-4-2-6-20-11-15/h1-11H,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.314 kcal/mol

Physical Properties
Molecular Weight: 363.333 g/mol	logS: -3.59881	SlogP: 2.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0157621	Sterimol/B1: 2.17389	Sterimol/B2: 2.40101	Sterimol/B3: 3.54173
Sterimol/B4: 8.55245	Sterimol/L: 19.4083

Surface and Volume Properties
Accessible surface: 599.547	Positive charged surface: 346.217	Negative charged surface: 253.33	Volume: 315.25
Hydrophobic surface: 409.876	Hydrophilic surface: 189.671

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.