MMsINC Database Search


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MMsINC code: MMs03331071

Type: Neutral
Formula: C₁₉H₁₆N₆O₃

SMILES:

O=C(Nc1nc2c(n1Cc1ccccc1)cccc2)c1n(ncc1[N+](=O)[O-])C

InChI:

InChI=1/C19H16N6O3/c1-23-17(16(11-20-23)25(27)28)18(26)22-19-21-14-9-5-6-10-15(14)24(19)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7976 kcal/mol

Physical Properties
Molecular Weight: 376.376 g/mol	logS: -5.31142	SlogP: 3.6042	Reactive groups: 0

Topological Properties
Globularity: 0.115626	Sterimol/B1: 2.1666	Sterimol/B2: 4.96039	Sterimol/B3: 5.43462
Sterimol/B4: 7.09182	Sterimol/L: 15.0518

Surface and Volume Properties
Accessible surface: 596.93	Positive charged surface: 325.484	Negative charged surface: 271.446	Volume: 340.375
Hydrophobic surface: 438.85	Hydrophilic surface: 158.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.