MMsINC Database Search


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MMsINC code: MMs02451524

Type: Neutral
Formula: C₁₄H₁₆N₄O₂+2

SMILES:

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

InChI:

InChI=1/C14H14N4O2/c19-15-11-13-1-5-17(6-2-13)9-10-18-7-3-14(4-8-18)12-16-20/h1-8,11-12H,9-10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.582 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -0.04484	SlogP: 1.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0158286	Sterimol/B1: 2.6777	Sterimol/B2: 2.86362	Sterimol/B3: 3.242
Sterimol/B4: 4.83474	Sterimol/L: 17.017

Surface and Volume Properties
Accessible surface: 512.974	Positive charged surface: 384.793	Negative charged surface: 128.181	Volume: 263
Hydrophobic surface: 261.316	Hydrophilic surface: 251.658

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.