MMsINC Database Search


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MMsINC code: MMs02554510

Type: Neutral
Formula: C₁₆H₁₅N₄+

SMILES:

[nH+]1cc(n(\N=C/c2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-16-18-12-15(14-9-5-2-6-10-14)20(16)19-11-13-7-3-1-4-8-13/h1-12H,(H2,17,18)/p+1/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4692 kcal/mol

Physical Properties
Molecular Weight: 263.324 g/mol	logS: -4.58366	SlogP: 2.4336	Reactive groups: 0

Topological Properties
Globularity: 0.333104	Sterimol/B1: 2.22135	Sterimol/B2: 3.55897	Sterimol/B3: 5.15324
Sterimol/B4: 7.86815	Sterimol/L: 12.2186

Surface and Volume Properties
Accessible surface: 475.419	Positive charged surface: 337.302	Negative charged surface: 138.116	Volume: 268.5
Hydrophobic surface: 340.608	Hydrophilic surface: 134.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02554511
OTAVA-ZINC00142296