MMsINC Database Search


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MMsINC code: MMs02323316

Type: Neutral
Formula: C₁₄H₁₆N₄O₂+2

SMILES:

O=C(N)c1ccc[n+](c1)CC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C14H14N4O2/c15-13(19)11-3-1-5-17(9-11)7-8-18-6-2-4-12(10-18)14(16)20/h1-6,9-10H,7-8H2,(H2-2,15,16,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4534 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -0.90642	SlogP: -0.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0155815	Sterimol/B1: 2.52937	Sterimol/B2: 2.72947	Sterimol/B3: 2.78502
Sterimol/B4: 6.83879	Sterimol/L: 16.5733

Surface and Volume Properties
Accessible surface: 496.726	Positive charged surface: 344.947	Negative charged surface: 151.779	Volume: 260.25
Hydrophobic surface: 234.188	Hydrophilic surface: 262.538

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