MMsINC Database Search


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MMsINC code: MMs03260860

Type: Neutral
Formula: C₁₆H₂₀N₄O₃+2

SMILES:

O(C[n+]1ccc(cc1)/C(=N/O)/C)C[n+]1ccc(cc1)/C(=N\O)/C

InChI:

InChI=1/C16H18N4O3/c1-13(17-21)15-3-7-19(8-4-15)11-23-12-20-9-5-16(6-10-20)14(2)18-22/h3-10H,11-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.186 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -0.2108	SlogP: 1.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0887113	Sterimol/B1: 2.22217	Sterimol/B2: 3.49561	Sterimol/B3: 4.18238
Sterimol/B4: 7.19102	Sterimol/L: 17.7435

Surface and Volume Properties
Accessible surface: 611.179	Positive charged surface: 447.974	Negative charged surface: 163.205	Volume: 308.75
Hydrophobic surface: 378.855	Hydrophilic surface: 232.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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.