MMsINC Database Search


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MMsINC code: MMs01905268

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O1CCCC1Cn1c2nc3c(nc2c(C(OC)=O)c1N)cccc3

InChI:

InChI=1/C17H18N4O3/c1-23-17(22)13-14-16(20-12-7-3-2-6-11(12)19-14)21(15(13)18)9-10-5-4-8-24-10/h2-3,6-7,10H,4-5,8-9,18H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7475 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.6553	SlogP: 2.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0977258	Sterimol/B1: 2.35942	Sterimol/B2: 2.85167	Sterimol/B3: 4.35915
Sterimol/B4: 11.1785	Sterimol/L: 13.7309

Surface and Volume Properties
Accessible surface: 576.02	Positive charged surface: 409.452	Negative charged surface: 166.567	Volume: 305.75
Hydrophobic surface: 452.196	Hydrophilic surface: 123.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.