MMsINC Database Search


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MMsINC code: MMs00548355

Type: Ionized
Formula: C₁₃H₁₉N₄+

SMILES:

[NH+]1(CCCCC1)Cc1cc(N)c2[nH]cnc2c1

InChI:

InChI=1/C13H18N4/c14-11-6-10(7-12-13(11)16-9-15-12)8-17-4-2-1-3-5-17/h6-7,9H,1-5,8,14H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5477 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -2.12667	SlogP: 0.9803	Reactive groups: 0

Topological Properties
Globularity: 0.123454	Sterimol/B1: 3.0458	Sterimol/B2: 3.32379	Sterimol/B3: 4.64047
Sterimol/B4: 5.39318	Sterimol/L: 13.3368

Surface and Volume Properties
Accessible surface: 463.31	Positive charged surface: 380.988	Negative charged surface: 82.3216	Volume: 240.125
Hydrophobic surface: 335.583	Hydrophilic surface: 127.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00548353
CHEMBLOCK-ZINC04343982