MMsINC Database Search


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MMsINC code: MMs03106713

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nccc1NCc1cccnc1)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3807 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.0648	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0738398	Sterimol/B1: 2.34458	Sterimol/B2: 2.51948	Sterimol/B3: 5.03284
Sterimol/B4: 7.12093	Sterimol/L: 16.3523

Surface and Volume Properties
Accessible surface: 537.5	Positive charged surface: 359.937	Negative charged surface: 172.445	Volume: 279.125
Hydrophobic surface: 477.908	Hydrophilic surface: 59.592

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.