MMsINC Database Search


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MMsINC code: MMs00850799

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1c2c(c3nc4cc(C)c(cc4nc13)C)cccc2

InChI:

InChI=1/C16H13N3/c1-9-7-13-14(8-10(9)2)19-16-15(17-13)11-5-3-4-6-12(11)18-16/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2856 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.44692	SlogP: 3.88114	Reactive groups: 0

Topological Properties
Globularity: 0.00660215	Sterimol/B1: 2.10208	Sterimol/B2: 2.41318	Sterimol/B3: 2.51189
Sterimol/B4: 5.79054	Sterimol/L: 15.1625

Surface and Volume Properties
Accessible surface: 474.68	Positive charged surface: 277.135	Negative charged surface: 191.459	Volume: 244.625
Hydrophobic surface: 401.235	Hydrophilic surface: 73.445

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.