MMsINC Database Search


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MMsINC code: MMs02403009

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1nc(c2CCc3c(-c12)cccc3)-c1cccnc1

InChI:

InChI=1/C16H13N3/c1-2-6-13-11(4-1)7-8-14-15(18-19-16(13)14)12-5-3-9-17-10-12/h1-6,9-10H,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.88549	SlogP: 3.23724	Reactive groups: 0

Topological Properties
Globularity: 0.0220678	Sterimol/B1: 2.68802	Sterimol/B2: 3.04557	Sterimol/B3: 3.80962
Sterimol/B4: 4.76321	Sterimol/L: 15.0092

Surface and Volume Properties
Accessible surface: 459.944	Positive charged surface: 293.657	Negative charged surface: 166.287	Volume: 243.875
Hydrophobic surface: 379.926	Hydrophilic surface: 80.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.