MMsINC Database Search


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MMsINC code: MMs03112290

Type: Neutral
Formula: C₁₂H₁₅N₅O₃

SMILES:

O=C(N1CCN(CC1)/C(=N\[N+](=O)[O-])/N)c1ccccc1

InChI:

InChI=1/C12H15N5O3/c13-12(14-17(19)20)16-8-6-15(7-9-16)11(18)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3172 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -2.55505	SlogP: -0.0492	Reactive groups: 1

Topological Properties
Globularity: 0.0677156	Sterimol/B1: 2.73641	Sterimol/B2: 2.97491	Sterimol/B3: 3.50955
Sterimol/B4: 5.49089	Sterimol/L: 15.5356

Surface and Volume Properties
Accessible surface: 484.385	Positive charged surface: 288.181	Negative charged surface: 196.203	Volume: 245.125
Hydrophobic surface: 287.877	Hydrophilic surface: 196.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.