MMsINC Database Search


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MMsINC code: MMs02393727

Type: Neutral
Formula: C₁₀H₁₆N₃+

SMILES:

[NH3+]C1CCc2c(C1)cccc2NN

InChI:

InChI=1/C10H15N3/c11-8-4-5-9-7(6-8)2-1-3-10(9)13-12/h1-3,8,13H,4-6,11-12H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6008 kcal/mol

Physical Properties
Molecular Weight: 178.259 g/mol	logS: -1.17333	SlogP: 0.07134	Reactive groups: 0

Topological Properties
Globularity: 0.0510996	Sterimol/B1: 2.45268	Sterimol/B2: 2.89278	Sterimol/B3: 2.99251
Sterimol/B4: 6.26983	Sterimol/L: 11.8732

Surface and Volume Properties
Accessible surface: 393.314	Positive charged surface: 309.83	Negative charged surface: 83.4837	Volume: 188.75
Hydrophobic surface: 240.323	Hydrophilic surface: 152.991

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

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

MMs02393728
NCID-ZINC04692110