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MMsINC code: MMs01605493

Type: Tautomer
Formula: C₁₅H₁₀N₆O₃

SMILES:

O=C1N=C(Nc2c1cc([N+](=O)[O-])cc2)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H10N6O3/c22-13-9-7-8(21(23)24)5-6-10(9)16-15(19-13)20-14-17-11-3-1-2-4-12(11)18-14/h1-7H,(H3,16,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2286 kcal/mol

Physical Properties
Molecular Weight: 322.284 g/mol	logS: -5.6682	SlogP: 2.5049	Reactive groups: 0

Topological Properties
Globularity: 0.000446809	Sterimol/B1: 2.097	Sterimol/B2: 2.2905	Sterimol/B3: 3.91215
Sterimol/B4: 4.59096	Sterimol/L: 18.0731

Surface and Volume Properties
Accessible surface: 528.667	Positive charged surface: 272.564	Negative charged surface: 256.103	Volume: 269.75
Hydrophobic surface: 291.042	Hydrophilic surface: 237.625

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01605492
ENAMINE-ZINC05266874