MMsINC Database Search


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MMsINC code: MMs01746147

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ncccc1)CN(C)C

InChI:

InChI=1/C17H17N5O2/c1-21(2)11-22-14-9-4-3-7-12(14)15(17(22)24)19-20-16(23)13-8-5-6-10-18-13/h3-10H,11H2,1-2H3,(H,20,23)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.257 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -2.58006	SlogP: 1.0814	Reactive groups: 0

Topological Properties
Globularity: 0.0231156	Sterimol/B1: 1.969	Sterimol/B2: 3.15398	Sterimol/B3: 3.23648
Sterimol/B4: 9.76865	Sterimol/L: 15.995

Surface and Volume Properties
Accessible surface: 581.438	Positive charged surface: 398.062	Negative charged surface: 183.377	Volume: 309
Hydrophobic surface: 455.84	Hydrophilic surface: 125.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.