MMsINC Database Search


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MMsINC code: MMs00044197

Type: Ionized
Formula: C₁₃H₁₆N₃O+

SMILES:

O=C(N1CC[NH2+]CC1)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C13H15N3O/c17-13(16-7-5-14-6-8-16)11-2-1-10-3-4-15-12(10)9-11/h1-4,9,14-15H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1544 kcal/mol

Physical Properties
Molecular Weight: 230.291 g/mol	logS: -1.60631	SlogP: 0.1871	Reactive groups: 0

Topological Properties
Globularity: 0.12407	Sterimol/B1: 2.44587	Sterimol/B2: 3.28402	Sterimol/B3: 4.44099
Sterimol/B4: 5.32974	Sterimol/L: 13.7851

Surface and Volume Properties
Accessible surface: 455.903	Positive charged surface: 324.801	Negative charged surface: 125.718	Volume: 231.5
Hydrophobic surface: 312.326	Hydrophilic surface: 143.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00044196
APOLLO-ZINC00153979