MMsINC Database Search


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MMsINC code: MMs01252087

Type: Neutral
Formula: C₁₆H₁₆N₃+

SMILES:

[NH3+]Cc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2349 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -3.5745	SlogP: 2.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0643531	Sterimol/B1: 2.43206	Sterimol/B2: 3.30963	Sterimol/B3: 3.41465
Sterimol/B4: 6.96816	Sterimol/L: 14.9067

Surface and Volume Properties
Accessible surface: 503.785	Positive charged surface: 304.99	Negative charged surface: 198.795	Volume: 261.875
Hydrophobic surface: 407.801	Hydrophilic surface: 95.984

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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Ions/Tautomers related molecules

MMs01252088
ENAMINE-ZINC02581648