MMsINC Database Search


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MMsINC code: MMs00329080

Type: Ionized
Formula: C₁₁H₁₄N₃+

SMILES:

[NH3+]Cc1ccccc1-n1ccnc1C

InChI:

InChI=1/C11H13N3/c1-9-13-6-7-14(9)11-5-3-2-4-10(11)8-12/h2-7H,8,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8865 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -1.33979	SlogP: 1.18902	Reactive groups: 0

Topological Properties
Globularity: 0.336137	Sterimol/B1: 2.2237	Sterimol/B2: 4.0405	Sterimol/B3: 4.50799
Sterimol/B4: 5.56948	Sterimol/L: 10.9744

Surface and Volume Properties
Accessible surface: 393.422	Positive charged surface: 277.353	Negative charged surface: 116.069	Volume: 199.875
Hydrophobic surface: 298.708	Hydrophilic surface: 94.714

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

search links for this molecule:

Parent related molecule:

MMs00329078
ASINEX-ZINC04384391