MMsINC Database Search


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MMsINC code: MMs01754143

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1C)-c1cc(ccc1)C

InChI:

InChI=1/C19H17N5/c1-13-6-5-8-15(10-13)24-19-16(11-22-24)18(20-12-21-19)23-17-9-4-3-7-14(17)2/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.633 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.6188	SlogP: 4.17594	Reactive groups: 0

Topological Properties
Globularity: 0.0310355	Sterimol/B1: 2.48565	Sterimol/B2: 3.2941	Sterimol/B3: 4.23386
Sterimol/B4: 5.79774	Sterimol/L: 17.9597

Surface and Volume Properties
Accessible surface: 575.274	Positive charged surface: 359.18	Negative charged surface: 210.559	Volume: 310.25
Hydrophobic surface: 511.765	Hydrophilic surface: 63.509

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.