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MMsINC code: MMs01671115

Type: Neutral
Formula: C₁₇H₁₂N₄O₆

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])cc2)CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H12N4O6/c22-15(19-11-3-1-10(2-4-11)17(24)25)8-20-9-18-14-6-5-12(21(26)27)7-13(14)16(20)23/h1-7,9H,8H2,(H,19,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.955 kcal/mol

Physical Properties
Molecular Weight: 368.305 g/mol	logS: -4.7378	SlogP: 2.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0541748	Sterimol/B1: 3.3045	Sterimol/B2: 3.68596	Sterimol/B3: 4.11662
Sterimol/B4: 6.12359	Sterimol/L: 18.7677

Surface and Volume Properties
Accessible surface: 592.961	Positive charged surface: 305.326	Negative charged surface: 287.635	Volume: 305
Hydrophobic surface: 303.88	Hydrophilic surface: 289.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01671116
ENAMINE-ZINC06550426