MMsINC Database Search


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MMsINC code: MMs01511746

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O=C1c2c(N(CN3CCN(CC3)c3ncccn3)C1=O)cccc2

InChI:

InChI=1/C17H17N5O2/c23-15-13-4-1-2-5-14(13)22(16(15)24)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.061 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -2.91331	SlogP: 0.7856	Reactive groups: 0

Topological Properties
Globularity: 0.111554	Sterimol/B1: 2.49762	Sterimol/B2: 3.09967	Sterimol/B3: 5.39792
Sterimol/B4: 6.55063	Sterimol/L: 15.9731

Surface and Volume Properties
Accessible surface: 558.141	Positive charged surface: 389.878	Negative charged surface: 168.262	Volume: 301.375
Hydrophobic surface: 432.37	Hydrophilic surface: 125.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.