MMsINC Database Search


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MMsINC code: MMs03518843

Type: Ionized
Formula: C₁₃H₁₆N₃+

SMILES:

[NH2+]1CCN(CC1)c1c2c(ncc1)cccc2

InChI:

InChI=1/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2793 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -1.79222	SlogP: 0.6182	Reactive groups: 0

Topological Properties
Globularity: 0.119938	Sterimol/B1: 2.55131	Sterimol/B2: 3.03869	Sterimol/B3: 3.80296
Sterimol/B4: 7.4625	Sterimol/L: 11.8904

Surface and Volume Properties
Accessible surface: 425.791	Positive charged surface: 331.136	Negative charged surface: 90.6418	Volume: 224.25
Hydrophobic surface: 337.438	Hydrophilic surface: 88.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03518842
PUBCHEM-ZINC06062646