MMsINC Database Search


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MMsINC code: MMs02207907

Type: Neutral
Formula: C₁₈H₁₁N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N\NC(=O)c1cc2c(nc1)cccc2

InChI:

InChI=1/C18H11N5O4/c24-17(11-7-10-3-1-2-4-14(10)19-9-11)22-21-16-13-8-12(23(26)27)5-6-15(13)20-18(16)25/h1-9H,(H,22,24)(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.06 kcal/mol

Physical Properties
Molecular Weight: 361.317 g/mol	logS: -5.56665	SlogP: 2.2292	Reactive groups: 0

Topological Properties
Globularity: 2.02582e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.09974	Sterimol/B3: 4.23507
Sterimol/B4: 5.58591	Sterimol/L: 19.471

Surface and Volume Properties
Accessible surface: 582.736	Positive charged surface: 281.043	Negative charged surface: 296.157	Volume: 305.5
Hydrophobic surface: 347.959	Hydrophilic surface: 234.777

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.