MMsINC Database Search


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MMsINC code: MMs00968919

Type: Neutral
Formula: C₁₇H₁₃N₃

SMILES:

[nH]1nc(c2c1c1cc(ccc1nc2)C)-c1ccccc1

InChI:

InChI=1/C17H13N3/c1-11-7-8-15-13(9-11)17-14(10-18-15)16(19-20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.003 kcal/mol

Physical Properties
Molecular Weight: 259.312 g/mol	logS: -5.12524	SlogP: 4.08652	Reactive groups: 0

Topological Properties
Globularity: 0.0151333	Sterimol/B1: 2.569	Sterimol/B2: 2.72921	Sterimol/B3: 3.12482
Sterimol/B4: 5.4332	Sterimol/L: 16.1168

Surface and Volume Properties
Accessible surface: 483.329	Positive charged surface: 273.017	Negative charged surface: 199.838	Volume: 255.5
Hydrophobic surface: 409.317	Hydrophilic surface: 74.012

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.