MMsINC Database Search


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MMsINC code: MMs01899751

Type: Ionized
Formula: C₁₆H₁₈N₅+

SMILES:

[NH+](CCn1c2c(c3c1cccc3)cnc(N)c2C#N)(C)C

InChI:

InChI=1/C16H17N5/c1-20(2)7-8-21-14-6-4-3-5-11(14)13-10-19-16(18)12(9-17)15(13)21/h3-6,10H,7-8H2,1-2H3,(H2,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1036 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -2.4139	SlogP: 1.05428	Reactive groups: 0

Topological Properties
Globularity: 0.0782992	Sterimol/B1: 2.40869	Sterimol/B2: 4.48893	Sterimol/B3: 4.53855
Sterimol/B4: 7.95127	Sterimol/L: 12.9119

Surface and Volume Properties
Accessible surface: 498.982	Positive charged surface: 364.486	Negative charged surface: 124.002	Volume: 283.125
Hydrophobic surface: 334.372	Hydrophilic surface: 164.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01899749
IBS-ZINC04834653