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MMsINC code: MMs00298460

Type: Neutral
Formula: C₁₂H₁₄N₄O₃

SMILES:

OC(CNc1c2ncccc2c([N+](=O)[O-])cc1)CN

InChI:

InChI=1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.946 kcal/mol

Physical Properties
Molecular Weight: 262.269 g/mol	logS: -2.04893	SlogP: 0.8745	Reactive groups: 0

Topological Properties
Globularity: 0.026631	Sterimol/B1: 2.35495	Sterimol/B2: 3.09771	Sterimol/B3: 3.33221
Sterimol/B4: 7.06273	Sterimol/L: 14.8834

Surface and Volume Properties
Accessible surface: 476.93	Positive charged surface: 297.896	Negative charged surface: 173.909	Volume: 236.125
Hydrophobic surface: 263.376	Hydrophilic surface: 213.554

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

MMs00298461
ASINEX-ZINC04046653