MMsINC Database Search


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MMsINC code: MMs00548077

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[NH3+]C(C)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C12H15N3/c1-9(13)12-8-14-15(10(12)2)11-6-4-3-5-7-11/h3-9H,13H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.976 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.81992	SlogP: 1.57912	Reactive groups: 0

Topological Properties
Globularity: 0.049118	Sterimol/B1: 2.11056	Sterimol/B2: 2.27953	Sterimol/B3: 3.84767
Sterimol/B4: 5.84601	Sterimol/L: 13.9455

Surface and Volume Properties
Accessible surface: 423.624	Positive charged surface: 284.014	Negative charged surface: 139.61	Volume: 220
Hydrophobic surface: 328.408	Hydrophilic surface: 95.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs00548078
CHEMBLOCK-ZINC04343464