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MMsINC code: MMs00548398

Type: Neutral
Formula: C₁₂H₁₆N₅+

SMILES:

[NH2+]1CCC(CC1)c1[nH]nc(n1)-c1ncccc1

InChI:

InChI=1/C12H15N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-3,6,9,13H,4-5,7-8H2,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6193 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -1.41604	SlogP: 0.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0738007	Sterimol/B1: 3.6408	Sterimol/B2: 3.64536	Sterimol/B3: 4.22863
Sterimol/B4: 4.64534	Sterimol/L: 14.2681

Surface and Volume Properties
Accessible surface: 466.652	Positive charged surface: 366.377	Negative charged surface: 100.275	Volume: 228.375
Hydrophobic surface: 321.413	Hydrophilic surface: 145.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs00548399
CHEMBLOCK-ZINC04344045