MMsINC Database Search


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MMsINC code: MMs01955365

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

n1cnc2n(ncc2c1-n1nc(cc1C)C)Cc1ccccc1

InChI:

InChI=1/C17H16N6/c1-12-8-13(2)23(21-12)17-15-9-20-22(16(15)18-11-19-17)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.641 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -4.08882	SlogP: 2.94354	Reactive groups: 0

Topological Properties
Globularity: 0.079158	Sterimol/B1: 2.19736	Sterimol/B2: 3.70209	Sterimol/B3: 4.31501
Sterimol/B4: 7.82769	Sterimol/L: 15.2343

Surface and Volume Properties
Accessible surface: 554.74	Positive charged surface: 371.557	Negative charged surface: 177.647	Volume: 297.25
Hydrophobic surface: 471.091	Hydrophilic surface: 83.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.