MMsINC Database Search


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MMsINC code: MMs01058403

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O1c2cc(Nc3ncnc4n5CCCCc5nc34)ccc2OC1

InChI:

InChI=1/C16H15N5O2/c1-2-6-21-13(3-1)20-14-15(17-8-18-16(14)21)19-10-4-5-11-12(7-10)23-9-22-11/h4-5,7-8H,1-3,6,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9645 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -3.67186	SlogP: 2.90127	Reactive groups: 0

Topological Properties
Globularity: 0.028592	Sterimol/B1: 2.36952	Sterimol/B2: 2.41235	Sterimol/B3: 3.88091
Sterimol/B4: 6.52733	Sterimol/L: 16.7881

Surface and Volume Properties
Accessible surface: 534.1	Positive charged surface: 410.438	Negative charged surface: 123.661	Volume: 280
Hydrophobic surface: 386.76	Hydrophilic surface: 147.34

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.