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MMsINC code: MMs00821959

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(N\N=C(\C)/c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14N4O3/c1-11(12-5-4-6-13(9-12)21(23)24)19-20-17(22)15-10-18-16-8-3-2-7-14(15)16/h2-10,18H,1H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.903 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.92444	SlogP: 3.2301	Reactive groups: 0

Topological Properties
Globularity: 0.00209461	Sterimol/B1: 1.96965	Sterimol/B2: 2.10194	Sterimol/B3: 2.51153
Sterimol/B4: 7.96123	Sterimol/L: 17.5854

Surface and Volume Properties
Accessible surface: 564.074	Positive charged surface: 255.383	Negative charged surface: 303.072	Volume: 290.25
Hydrophobic surface: 378.71	Hydrophilic surface: 185.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.