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MMsINC code: MMs02154468

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C(N1CCN(CC1)c1c2c([nH]cc2)ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N4O3/c24-19(14-3-1-4-15(13-14)23(25)26)22-11-9-21(10-12-22)18-6-2-5-17-16(18)7-8-20-17/h1-8,13,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.72 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.37574	SlogP: 3.0385	Reactive groups: 0

Topological Properties
Globularity: 0.10836	Sterimol/B1: 2.25251	Sterimol/B2: 2.68428	Sterimol/B3: 6.14128
Sterimol/B4: 6.48107	Sterimol/L: 17.0888

Surface and Volume Properties
Accessible surface: 585.308	Positive charged surface: 321.553	Negative charged surface: 260.029	Volume: 320
Hydrophobic surface: 408.683	Hydrophilic surface: 176.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.