MMsINC Database Search


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MMsINC code: MMs03452069

Type: Ionized
Formula: C₁₄H₁₆N₃O+

SMILES:

O=C(Nc1ccncc1)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H15N3O/c15-13(10-11-4-2-1-3-5-11)14(18)17-12-6-8-16-9-7-12/h1-9,13H,10,15H2,(H,16,17,18)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4764 kcal/mol

Physical Properties
Molecular Weight: 242.302 g/mol	logS: -1.82517	SlogP: 0.87327	Reactive groups: 0

Topological Properties
Globularity: 0.0508922	Sterimol/B1: 3.06212	Sterimol/B2: 3.19566	Sterimol/B3: 3.46728
Sterimol/B4: 4.70399	Sterimol/L: 15.7062

Surface and Volume Properties
Accessible surface: 484.094	Positive charged surface: 330.943	Negative charged surface: 153.151	Volume: 247.5
Hydrophobic surface: 379.162	Hydrophilic surface: 104.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03452068
PUBCHEM-ZINC05934264