MMsINC Database Search


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MMsINC code: MMs03959987

Type: Neutral
Formula: C₁₉H₁₃N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1ccccc1-n1cccc1

InChI:

InChI=1/C19H13N5O4/c25-18(13-5-1-2-6-16(13)23-9-3-4-10-23)22-21-17-14-11-12(24(27)28)7-8-15(14)20-19(17)26/h1-11H,(H,22,25)(H,20,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.986 kcal/mol

Physical Properties
Molecular Weight: 375.344 g/mol	logS: -5.1392	SlogP: 2.4717	Reactive groups: 0

Topological Properties
Globularity: 0.0319162	Sterimol/B1: 2.17418	Sterimol/B2: 2.4764	Sterimol/B3: 3.92244
Sterimol/B4: 9.05875	Sterimol/L: 15.7089

Surface and Volume Properties
Accessible surface: 596.037	Positive charged surface: 275.231	Negative charged surface: 320.806	Volume: 323.125
Hydrophobic surface: 365.292	Hydrophilic surface: 230.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.