MMsINC Database Search


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MMsINC code: MMs01922263

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(cc([N+](=O)[O-])cc3)C=C12)c1ccc(cc1)C

InChI:

InChI=1/C19H14N4O4/c1-11-3-5-13(6-4-11)22-16-8-7-14(23(26)27)9-12(16)10-15-17(22)20-19(25)21(2)18(15)24/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3652 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -5.96026	SlogP: 3.42882	Reactive groups: 0

Topological Properties
Globularity: 0.0703323	Sterimol/B1: 3.62322	Sterimol/B2: 3.6238	Sterimol/B3: 4.86724
Sterimol/B4: 9.6219	Sterimol/L: 13.9028

Surface and Volume Properties
Accessible surface: 573.077	Positive charged surface: 310.365	Negative charged surface: 262.712	Volume: 317.625
Hydrophobic surface: 400.443	Hydrophilic surface: 172.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.