MMsINC Database Search


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MMsINC code: MMs03215981

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c2c(ncc1-c1ccccc1)c1nc(n(c1cc2C)C)N

InChI:

InChI=1/C17H15N5/c1-10-8-13-15(21-17(18)22(13)2)16-14(10)20-12(9-19-16)11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7727 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.87606	SlogP: 3.43332	Reactive groups: 0

Topological Properties
Globularity: 0.00544011	Sterimol/B1: 2.17605	Sterimol/B2: 2.49219	Sterimol/B3: 2.50615
Sterimol/B4: 7.55573	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 521.36	Positive charged surface: 344.217	Negative charged surface: 172.525	Volume: 280.25
Hydrophobic surface: 384.795	Hydrophilic surface: 136.565

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.