MMsINC Database Search


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MMsINC code: MMs00784241

Type: Neutral
Formula: C₁₄H₁₁N₅O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N=C\1/N=NC(C/1)c1ccccc1

InChI:

InChI=1/C14H11N5O3/c20-19(21)14-7-6-11(22-14)9-15-17-13-8-12(16-18-13)10-4-2-1-3-5-10/h1-7,9,12H,8H2/b15-9+,17-13+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2026 kcal/mol

Physical Properties
Molecular Weight: 297.274 g/mol	logS: -4.7709	SlogP: 3.6129	Reactive groups: 0

Topological Properties
Globularity: 0.0738281	Sterimol/B1: 3.05356	Sterimol/B2: 3.74476	Sterimol/B3: 4.99297
Sterimol/B4: 6.17296	Sterimol/L: 15.4755

Surface and Volume Properties
Accessible surface: 546.13	Positive charged surface: 258.852	Negative charged surface: 287.278	Volume: 261.5
Hydrophobic surface: 338.166	Hydrophilic surface: 207.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.