MMsINC Database Search


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MMsINC code: MMs02253455

Type: Neutral
Formula: C₁₀H₁₆N₃+

SMILES:

[nH+]1cc(N)c(N2CCCCC2)cc1

InChI:

InChI=1/C10H15N3/c11-9-8-12-5-4-10(9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7094 kcal/mol

Physical Properties
Molecular Weight: 178.259 g/mol	logS: -0.50479	SlogP: 1.0732	Reactive groups: 0

Topological Properties
Globularity: 0.137373	Sterimol/B1: 2.42454	Sterimol/B2: 3.20438	Sterimol/B3: 3.73667
Sterimol/B4: 5.65719	Sterimol/L: 11.6809

Surface and Volume Properties
Accessible surface: 385.519	Positive charged surface: 340.401	Negative charged surface: 45.1177	Volume: 191.125
Hydrophobic surface: 263.944	Hydrophilic surface: 121.575

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

Ions/Tautomers related molecules

MMs02253456
NCID-ZINC01600277