MMsINC Database Search


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MMsINC code: MMs00497434

Type: Neutral
Formula: C₁₈H₁₅N₅O₃

SMILES:

o1c2c(nc1-c1ccc(Nc3nc(OC)nc(OC)n3)cc1)cccc2

InChI:

InChI=1/C18H15N5O3/c1-24-17-21-16(22-18(23-17)25-2)19-12-9-7-11(8-10-12)15-20-13-5-3-4-6-14(13)26-15/h3-10H,1-2H3,(H,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3104 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -7.29217	SlogP: 3.4406	Reactive groups: 0

Topological Properties
Globularity: 0.0148524	Sterimol/B1: 2.66893	Sterimol/B2: 3.17171	Sterimol/B3: 4.80189
Sterimol/B4: 5.74078	Sterimol/L: 20.3339

Surface and Volume Properties
Accessible surface: 614.17	Positive charged surface: 417.195	Negative charged surface: 196.975	Volume: 317.25
Hydrophobic surface: 466.962	Hydrophilic surface: 147.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.