MMsINC Database Search


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MMsINC code: MMs01984711

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[nH+]1c2ncnc(Nc3cc(C)c(cc3)C)c2[nH]c1

InChI:

InChI=1/C13H13N5/c1-8-3-4-10(5-9(8)2)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H2,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0224 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -4.32697	SlogP: 2.13244	Reactive groups: 0

Topological Properties
Globularity: 0.00727705	Sterimol/B1: 2.3804	Sterimol/B2: 2.39653	Sterimol/B3: 4.05418
Sterimol/B4: 5.29473	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 471.074	Positive charged surface: 343.651	Negative charged surface: 127.423	Volume: 237.375
Hydrophobic surface: 287.33	Hydrophilic surface: 183.744

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

MMs01984712
IFLAB-ZINC01470179