MMsINC Database Search


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MMsINC code: MMs02273008

Type: Neutral
Formula: C₁₇H₁₇N₅O₄

SMILES:

O1C(CCC1n1c2N=C(N)N(C(=O)c3ccccc3)C(=O)c2nc1)CO

InChI:

InChI=1/C17H17N5O4/c18-17-20-14-13(19-9-21(14)12-7-6-11(8-23)26-12)16(25)22(17)15(24)10-4-2-1-3-5-10/h1-5,9,11-12,23H,6-8H2,(H2,18,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9298 kcal/mol

Physical Properties
Molecular Weight: 355.354 g/mol	logS: -3.5235	SlogP: 0.8909	Reactive groups: 0

Topological Properties
Globularity: 0.0356521	Sterimol/B1: 2.5583	Sterimol/B2: 2.94924	Sterimol/B3: 4.08304
Sterimol/B4: 6.35244	Sterimol/L: 18.0587

Surface and Volume Properties
Accessible surface: 582.751	Positive charged surface: 379.362	Negative charged surface: 203.389	Volume: 310.875
Hydrophobic surface: 376.234	Hydrophilic surface: 206.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.