MMsINC Database Search


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MMsINC code: MMs02443745

Type: Neutral
Formula: C₁₁H₁₈N₃+

SMILES:

[N+](\N=C(\C)/c1nc(ccc1)C)(C)(C)C

InChI:

InChI=1/C11H18N3/c1-9-7-6-8-11(12-9)10(2)13-14(3,4)5/h6-8H,1-5H3/q+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.939 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -0.87952	SlogP: 1.82022	Reactive groups: 0

Topological Properties
Globularity: 0.0760809	Sterimol/B1: 2.46169	Sterimol/B2: 3.37262	Sterimol/B3: 3.49518
Sterimol/B4: 5.86296	Sterimol/L: 12.7907

Surface and Volume Properties
Accessible surface: 424.896	Positive charged surface: 328.396	Negative charged surface: 96.5008	Volume: 210
Hydrophobic surface: 361.173	Hydrophilic surface: 63.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.