MMsINC Database Search


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MMsINC code: MMs01058393

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1Nc1cc(ccc1)CC

InChI:

InChI=1/C17H19N5/c1-2-12-6-5-7-13(10-12)20-16-15-17(19-11-18-16)22-9-4-3-8-14(22)21-15/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7984 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.7059	SlogP: 3.73494	Reactive groups: 0

Topological Properties
Globularity: 0.0399174	Sterimol/B1: 2.06857	Sterimol/B2: 3.07327	Sterimol/B3: 4.50731
Sterimol/B4: 6.22318	Sterimol/L: 16.832

Surface and Volume Properties
Accessible surface: 557.741	Positive charged surface: 420.999	Negative charged surface: 136.741	Volume: 292.125
Hydrophobic surface: 437.966	Hydrophilic surface: 119.775

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.