MMsINC Database Search


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MMsINC code: MMs02273875

Type: Neutral
Formula: C₁₄H₁₄N₅+

SMILES:

[nH+]1c2nc(N)c(nc2ccc1N)-c1ccccc1C

InChI:

InChI=1/C14H13N5/c1-8-4-2-3-5-9(8)12-13(16)19-14-10(17-12)6-7-11(15)18-14/h2-7H,1H3,(H4,15,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9903 kcal/mol

Physical Properties
Molecular Weight: 252.301 g/mol	logS: -4.04455	SlogP: 1.58372	Reactive groups: 0

Topological Properties
Globularity: 0.103842	Sterimol/B1: 2.15366	Sterimol/B2: 2.27205	Sterimol/B3: 5.39641
Sterimol/B4: 6.2184	Sterimol/L: 14.9429

Surface and Volume Properties
Accessible surface: 478.384	Positive charged surface: 318.021	Negative charged surface: 159.26	Volume: 246.375
Hydrophobic surface: 286.662	Hydrophilic surface: 191.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02273876
NCID-ZINC01628051