MMsINC Database Search


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MMsINC code: MMs00121390

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1c2c(cc(cc2)CC)c2nc3c(nc12)cccc3

InChI:

InChI=1/C16H13N3/c1-2-10-7-8-12-11(9-10)15-16(18-12)19-14-6-4-3-5-13(14)17-15/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7076 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.48822	SlogP: 3.82667	Reactive groups: 0

Topological Properties
Globularity: 0.0195159	Sterimol/B1: 2.07179	Sterimol/B2: 2.76734	Sterimol/B3: 3.4457
Sterimol/B4: 6.23696	Sterimol/L: 15.1596

Surface and Volume Properties
Accessible surface: 474.319	Positive charged surface: 285.814	Negative charged surface: 183.043	Volume: 244.125
Hydrophobic surface: 377.679	Hydrophilic surface: 96.64

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.