MMsINC Database Search


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MMsINC code: MMs02393733

Type: Neutral
Formula: C₁₁H₁₆N₃+

SMILES:

[NH2+]=C(NC1CCc2c(C1)cccc2)N

InChI:

InChI=1/C11H15N3/c12-11(13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H4,12,13,14)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.036 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -2.1017	SlogP: -0.79276	Reactive groups: 0

Topological Properties
Globularity: 0.0705497	Sterimol/B1: 2.77712	Sterimol/B2: 3.13305	Sterimol/B3: 3.84724
Sterimol/B4: 4.54893	Sterimol/L: 13.2636

Surface and Volume Properties
Accessible surface: 409.258	Positive charged surface: 302.273	Negative charged surface: 106.984	Volume: 201.75
Hydrophobic surface: 270.535	Hydrophilic surface: 138.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02393734
NCID-ZINC04692115