MMsINC Database Search


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MMsINC code: MMs01090331

Type: Ionized
Formula: C₁₉H₁₆N₅O₄-

SMILES:

O=C([O-])c1cc(-n2c(C)c(cc2C)\C=N\Nc2ncc([N+](=O)[O-])cc2)ccc
1

InChI:

InChI=1/C19H17N5O4/c1-12-8-15(10-21-22-18-7-6-17(11-20-18)24(27)28)13(2)23(12)16-5-3-4-14(9-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/p-1/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.314 kcal/mol

Physical Properties
Molecular Weight: 378.368 g/mol	logS: -3.86798	SlogP: 2.20684	Reactive groups: 0

Topological Properties
Globularity: 0.0223807	Sterimol/B1: 2.67484	Sterimol/B2: 2.6826	Sterimol/B3: 4.11541
Sterimol/B4: 7.78692	Sterimol/L: 19.6867

Surface and Volume Properties
Accessible surface: 633.23	Positive charged surface: 324.635	Negative charged surface: 308.596	Volume: 341.875
Hydrophobic surface: 396.933	Hydrophilic surface: 236.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01090330
CHEMSTAR-ZINC04048000