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MMsINC code: MMs02456750

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])c(NCc1ccccc1)c2)C

InChI:

InChI=1/C16H14N4O3/c1-19-10-18-13-8-14(17-9-11-5-3-2-4-6-11)15(20(22)23)7-12(13)16(19)21/h2-8,10,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1771 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -4.33633	SlogP: 3.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0433946	Sterimol/B1: 3.5436	Sterimol/B2: 3.61605	Sterimol/B3: 3.6637
Sterimol/B4: 6.31221	Sterimol/L: 17.1637

Surface and Volume Properties
Accessible surface: 531.025	Positive charged surface: 312.537	Negative charged surface: 218.488	Volume: 280.75
Hydrophobic surface: 374.096	Hydrophilic surface: 156.929

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.