MMsINC Database Search


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MMsINC code: MMs03107852

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1cnc(NCc2cc(ccc2)C)cc1-c1cccnc1

InChI:

InChI=1/C17H16N4/c1-13-4-2-5-14(8-13)10-19-17-9-16(20-12-21-17)15-6-3-7-18-11-15/h2-9,11-12H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3563 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.77432	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0687608	Sterimol/B1: 2.34345	Sterimol/B2: 3.77141	Sterimol/B3: 6.05772
Sterimol/B4: 6.2128	Sterimol/L: 16.9217

Surface and Volume Properties
Accessible surface: 544.15	Positive charged surface: 360.763	Negative charged surface: 178.462	Volume: 279.5
Hydrophobic surface: 430.213	Hydrophilic surface: 113.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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.