MMsINC Database Search


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MMsINC code: MMs00788216

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C(Nc1cccc(C)c1C)c1[nH]nc([N+](=O)[O-])c1

InChI:

InChI=1/C12H12N4O3/c1-7-4-3-5-9(8(7)2)13-12(17)10-6-11(15-14-10)16(18)19/h3-6H,1-2H3,(H,13,17)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0688 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -3.67971	SlogP: 2.18704	Reactive groups: 0

Topological Properties
Globularity: 0.0159937	Sterimol/B1: 2.18555	Sterimol/B2: 2.66026	Sterimol/B3: 3.12072
Sterimol/B4: 5.62377	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 470.407	Positive charged surface: 220.495	Negative charged surface: 249.912	Volume: 228.875
Hydrophobic surface: 278.519	Hydrophilic surface: 191.888

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