MMsINC Database Search


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MMsINC code: MMs02551561

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[NH+](Cc1cc(-n2nccc2)ccc1)(C)C

InChI:

InChI=1/C12H15N3/c1-14(2)10-11-5-3-6-12(9-11)15-8-4-7-13-15/h3-9H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6549 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.38585	SlogP: 0.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0621913	Sterimol/B1: 2.29835	Sterimol/B2: 3.1841	Sterimol/B3: 4.25381
Sterimol/B4: 6.50536	Sterimol/L: 13.9328

Surface and Volume Properties
Accessible surface: 436.901	Positive charged surface: 316.042	Negative charged surface: 120.86	Volume: 219.75
Hydrophobic surface: 348.437	Hydrophilic surface: 88.464

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

MMs02551562
OAKWOOD-ZINC04291265