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MMsINC code: MMs03153942

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1)C=1N(c2nc(cn2C=1)-c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C19H16N4O3/c1-21-18(14-6-4-8-16(10-14)26-2)12-22-11-17(20-19(21)22)13-5-3-7-15(9-13)23(24)25/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.596 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -5.90291	SlogP: 3.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0182992	Sterimol/B1: 2.27229	Sterimol/B2: 3.1271	Sterimol/B3: 3.57799
Sterimol/B4: 5.96311	Sterimol/L: 19.1635

Surface and Volume Properties
Accessible surface: 601.188	Positive charged surface: 352.556	Negative charged surface: 248.632	Volume: 323.125
Hydrophobic surface: 471.484	Hydrophilic surface: 129.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.