MMsINC Database Search


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MMsINC code: MMs01973894

Type: Neutral
Formula: C₁₈H₁₃N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H13N3O4/c22-18(20-19-12-16-10-11-17(25-16)21(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.989 kcal/mol

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -6.81759	SlogP: 3.6187	Reactive groups: 0

Topological Properties
Globularity: 1.97209e-07	Sterimol/B1: 2.0985	Sterimol/B2: 2.10354	Sterimol/B3: 3.75358
Sterimol/B4: 5.02114	Sterimol/L: 21.3045

Surface and Volume Properties
Accessible surface: 599.928	Positive charged surface: 258.571	Negative charged surface: 330.286	Volume: 305.25
Hydrophobic surface: 406.107	Hydrophilic surface: 193.821

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.