MMsINC Database Search


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MMsINC code: MMs02610617

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cccnc1)-c1ncccc1

InChI:

InChI=1/C18H17N5O/c1-2-7-20-15(5-1)18-21-16(14-4-3-6-19-13-14)12-17(22-18)23-8-10-24-11-9-23/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.671 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.35125	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0290751	Sterimol/B1: 2.9809	Sterimol/B2: 3.17215	Sterimol/B3: 3.50347
Sterimol/B4: 10.636	Sterimol/L: 13.9564

Surface and Volume Properties
Accessible surface: 563.308	Positive charged surface: 416.421	Negative charged surface: 141.351	Volume: 309
Hydrophobic surface: 482.186	Hydrophilic surface: 81.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.