MMsINC Database Search


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MMsINC code: MMs00286590

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C8H11N5O/c14-3-1-2-9-7-6-8(11-4-10-6)13-5-12-7/h4-5,14H,1-3H2,(H2,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2248 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.57889	SlogP: 0.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0179762	Sterimol/B1: 2.37341	Sterimol/B2: 2.37677	Sterimol/B3: 2.40483
Sterimol/B4: 6.62761	Sterimol/L: 13.9145

Surface and Volume Properties
Accessible surface: 404.322	Positive charged surface: 338.376	Negative charged surface: 65.9458	Volume: 180.75
Hydrophobic surface: 214.799	Hydrophilic surface: 189.523

Pharmacophoric Properties
Hydrogen bond donors: 5	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.