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MMsINC code: MMs02751841

Type: Neutral
Formula: C₁₇H₁₃N₅O₃

SMILES:

O=C(N\N=C\c1ccccc1[N+](=O)[O-])c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H13N5O3/c23-17(15-10-14(19-20-15)12-6-2-1-3-7-12)21-18-11-13-8-4-5-9-16(13)22(24)25/h1-11H,(H,19,20)(H,21,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.78 kcal/mol

Physical Properties
Molecular Weight: 335.323 g/mol	logS: -5.31252	SlogP: 2.7488	Reactive groups: 0

Topological Properties
Globularity: 0.000273791	Sterimol/B1: 2.14387	Sterimol/B2: 2.22812	Sterimol/B3: 4.23461
Sterimol/B4: 5.07118	Sterimol/L: 20.0838

Surface and Volume Properties
Accessible surface: 590.214	Positive charged surface: 283.758	Negative charged surface: 306.456	Volume: 299
Hydrophobic surface: 372.144	Hydrophilic surface: 218.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.