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MMsINC code: MMs02225417

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

O(C(=O)C([NH3+])Cc1ncn(c1)Cc1ccccc1)C

InChI:

InChI=1/C14H17N3O2/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11/h2-6,9-10,13H,7-8,15H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1337 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -1.9141	SlogP: 0.52377	Reactive groups: 0

Topological Properties
Globularity: 0.0751262	Sterimol/B1: 2.66631	Sterimol/B2: 3.60862	Sterimol/B3: 4.01961
Sterimol/B4: 5.08305	Sterimol/L: 16.3844

Surface and Volume Properties
Accessible surface: 523.814	Positive charged surface: 396.089	Negative charged surface: 127.725	Volume: 262
Hydrophobic surface: 408.98	Hydrophilic surface: 114.834

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

search links for this molecule:

Parent related molecule:

MMs02225416
NCID-ZINC01563642