MMsINC Database Search


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MMsINC code: MMs01231540

Type: Neutral
Formula: C₁₆H₁₅N₄+

SMILES:

[nH+]1c(cn(\N=C\c2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19)/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9149 kcal/mol

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

Topological Properties
Globularity: 0.0165224	Sterimol/B1: 2.58295	Sterimol/B2: 2.82251	Sterimol/B3: 3.89449
Sterimol/B4: 6.24178	Sterimol/L: 17.0592

Surface and Volume Properties
Accessible surface: 524.21	Positive charged surface: 334.639	Negative charged surface: 189.571	Volume: 267
Hydrophobic surface: 394.068	Hydrophilic surface: 130.142

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

MMs01231543
ENAMINE-ZINC00493141