MMsINC Database Search


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MMsINC code: MMs02637793

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c(nc(nc1-c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C16H13N3/c1-12-17-15(13-8-4-2-5-9-13)19-16(18-12)14-10-6-3-7-11-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4311 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.81381	SlogP: 3.51402	Reactive groups: 0

Topological Properties
Globularity: 0.00430254	Sterimol/B1: 1.969	Sterimol/B2: 2.10393	Sterimol/B3: 2.51215
Sterimol/B4: 8.87637	Sterimol/L: 14.5177

Surface and Volume Properties
Accessible surface: 491.695	Positive charged surface: 262.175	Negative charged surface: 218.618	Volume: 251.125
Hydrophobic surface: 450.597	Hydrophilic surface: 41.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.