MMsINC Database Search


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MMsINC code: MMs01861039

Type: Neutral
Formula: C₁₈H₁₄N₄O₄

SMILES:

o1c(nc(C#N)c1NCc1ccc(OC)cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H14N4O4/c1-25-13-8-6-12(7-9-13)11-20-18-15(10-19)21-17(26-18)14-4-2-3-5-16(14)22(23)24/h2-9,20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.77 kcal/mol

Physical Properties
Molecular Weight: 350.334 g/mol	logS: -6.10515	SlogP: 4.00858	Reactive groups: 0

Topological Properties
Globularity: 0.0518683	Sterimol/B1: 4.174	Sterimol/B2: 4.2141	Sterimol/B3: 4.2151
Sterimol/B4: 6.19474	Sterimol/L: 19.1051

Surface and Volume Properties
Accessible surface: 611.276	Positive charged surface: 347.657	Negative charged surface: 263.619	Volume: 316.5
Hydrophobic surface: 407.81	Hydrophilic surface: 203.466

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.