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MMsINC code: MMs00125627

Type: Neutral
Formula: C₁₂H₁₀N₄O₃

SMILES:

O=C(NNC(=O)c1cc[n+]([O-])cc1)c1ccncc1

InChI:

InChI=1/C12H10N4O3/c17-11(9-1-5-13-6-2-9)14-15-12(18)10-3-7-16(19)8-4-10/h1-8H,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7557 kcal/mol

Physical Properties
Molecular Weight: 258.237 g/mol	logS: -1.40041	SlogP: -0.2102	Reactive groups: 0

Topological Properties
Globularity: 3.03943e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.10377	Sterimol/B3: 2.6163
Sterimol/B4: 5.17052	Sterimol/L: 16.5547

Surface and Volume Properties
Accessible surface: 461.858	Positive charged surface: 239.823	Negative charged surface: 222.036	Volume: 227.625
Hydrophobic surface: 309.739	Hydrophilic surface: 152.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.