MMsINC Database Search


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MMsINC code: MMs01064966

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1N(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.775 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.79175	SlogP: 3.33177	Reactive groups: 0

Topological Properties
Globularity: 0.0658152	Sterimol/B1: 2.4183	Sterimol/B2: 3.63646	Sterimol/B3: 5.24833
Sterimol/B4: 6.3257	Sterimol/L: 16.4664

Surface and Volume Properties
Accessible surface: 538.632	Positive charged surface: 415.994	Negative charged surface: 122.639	Volume: 291.125
Hydrophobic surface: 465.075	Hydrophilic surface: 73.557

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.