MMsINC Database Search


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MMsINC code: MMs01064963

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NCCc1ccccc1

InChI:

InChI=1/C17H19N5/c1-2-6-13(7-3-1)9-10-18-16-15-17(20-12-19-16)22-11-5-4-8-14(22)21-15/h1-3,6-7,12H,4-5,8-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4151 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.72227	SlogP: 3.08354	Reactive groups: 0

Topological Properties
Globularity: 0.0390553	Sterimol/B1: 3.61402	Sterimol/B2: 3.6462	Sterimol/B3: 4.30382
Sterimol/B4: 5.18853	Sterimol/L: 18.3088

Surface and Volume Properties
Accessible surface: 565.513	Positive charged surface: 422	Negative charged surface: 143.513	Volume: 293.375
Hydrophobic surface: 462.293	Hydrophilic surface: 103.22

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.