MMsINC Database Search


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MMsINC code: MMs00882202

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n12N=C(N3CCC(CC3)C)C=Cc1nnc2-c1ccccc1

InChI:

InChI=1/C17H19N5/c1-13-9-11-21(12-10-13)16-8-7-15-18-19-17(22(15)20-16)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5469 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.56573	SlogP: 2.8654	Reactive groups: 0

Topological Properties
Globularity: 0.0368761	Sterimol/B1: 2.52168	Sterimol/B2: 3.09216	Sterimol/B3: 4.20906
Sterimol/B4: 8.02397	Sterimol/L: 15.5114

Surface and Volume Properties
Accessible surface: 531.802	Positive charged surface: 332.52	Negative charged surface: 199.282	Volume: 292.5
Hydrophobic surface: 439.186	Hydrophilic surface: 92.616

Pharmacophoric Properties
Hydrogen bond donors: 0	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.