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MMsINC code: MMs03445899

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

Oc1c(cc([N+](=O)[O-])cc1\C=N\NC(=O)c1ccncc1)C

InChI:

InChI=1/C14H12N4O4/c1-9-6-12(18(21)22)7-11(13(9)19)8-16-17-14(20)10-2-4-15-5-3-10/h2-8,19H,1H3,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.264 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -2.86876	SlogP: 1.76772	Reactive groups: 0

Topological Properties
Globularity: 0.00373701	Sterimol/B1: 2.07152	Sterimol/B2: 2.07334	Sterimol/B3: 2.50612
Sterimol/B4: 7.81478	Sterimol/L: 16.9916

Surface and Volume Properties
Accessible surface: 522.889	Positive charged surface: 305.71	Negative charged surface: 217.179	Volume: 264.125
Hydrophobic surface: 330.019	Hydrophilic surface: 192.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.