MMsINC Database Search


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MMsINC code: MMs02816848

Type: Neutral
Formula: C₁₂H₁₇N₅O

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CCCC1

InChI:

InChI=1/C12H17N5O/c13-11-10-12(15-6-14-11)17(7-16-10)8-3-1-2-4-9(18)5-8/h6-9,18H,1-5H2,(H2,13,14,15)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.419 kcal/mol

Physical Properties
Molecular Weight: 247.302 g/mol	logS: -2.35324	SlogP: 1.3701	Reactive groups: 0

Topological Properties
Globularity: 0.126015	Sterimol/B1: 2.34602	Sterimol/B2: 2.51717	Sterimol/B3: 4.6836
Sterimol/B4: 5.30478	Sterimol/L: 13.6405

Surface and Volume Properties
Accessible surface: 452.187	Positive charged surface: 350.84	Negative charged surface: 101.347	Volume: 234.375
Hydrophobic surface: 245.91	Hydrophilic surface: 206.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.