MMsINC Database Search


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MMsINC code: MMs00191374

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O=C1NC(=O)N=C2N(c3c(cc([N+](=O)[O-])cc3)C=C12)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6178 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -6.22672	SlogP: 3.39504	Reactive groups: 0

Topological Properties
Globularity: 0.223835	Sterimol/B1: 2.32522	Sterimol/B2: 4.7132	Sterimol/B3: 6.93919
Sterimol/B4: 8.15198	Sterimol/L: 14.048

Surface and Volume Properties
Accessible surface: 562.517	Positive charged surface: 274.682	Negative charged surface: 287.835	Volume: 315.875
Hydrophobic surface: 344.86	Hydrophilic surface: 217.657

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.