MMsINC Database Search


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MMsINC code: MMs03109565

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1ncc(nc1)C

InChI:

InChI=1/C17H15N5O2/c1-11-5-20-13(6-19-11)7-21-17-14(8-18-9-22-17)12-2-3-15-16(4-12)24-10-23-15/h2-6,8-9H,7,10H2,1H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9746 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -2.49487	SlogP: 2.84922	Reactive groups: 0

Topological Properties
Globularity: 0.083141	Sterimol/B1: 3.61923	Sterimol/B2: 3.68436	Sterimol/B3: 4.4442
Sterimol/B4: 8.74934	Sterimol/L: 13.7586

Surface and Volume Properties
Accessible surface: 566.519	Positive charged surface: 421.497	Negative charged surface: 141.055	Volume: 296.875
Hydrophobic surface: 416.125	Hydrophilic surface: 150.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.