MMsINC Database Search


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MMsINC code: MMs02412619

Type: Neutral
Formula: C₁₅H₁₈N₄O₂+2

SMILES:

O\N=C/c1cc[n+](cc1)CCC[n+]1ccc(cc1)\C=N/O

InChI:

InChI=1/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.703 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -0.24661	SlogP: 1.5009	Reactive groups: 0

Topological Properties
Globularity: 0.101849	Sterimol/B1: 3.30179	Sterimol/B2: 3.40031	Sterimol/B3: 4.53224
Sterimol/B4: 4.81458	Sterimol/L: 16.7843

Surface and Volume Properties
Accessible surface: 545.082	Positive charged surface: 416.895	Negative charged surface: 128.187	Volume: 280.375
Hydrophobic surface: 291.007	Hydrophilic surface: 254.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.