MMsINC Database Search


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MMsINC code: MMs00586193

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C18H16N4O3/c1-13-11-17(25-16-9-7-15(8-10-16)22(23)24)21-18(20-13)19-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7817 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -5.65143	SlogP: 4.36402	Reactive groups: 0

Topological Properties
Globularity: 0.127017	Sterimol/B1: 2.02465	Sterimol/B2: 3.66667	Sterimol/B3: 3.73487
Sterimol/B4: 12.5227	Sterimol/L: 13.659

Surface and Volume Properties
Accessible surface: 599.606	Positive charged surface: 323.001	Negative charged surface: 276.605	Volume: 312.5
Hydrophobic surface: 467.181	Hydrophilic surface: 132.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.