MMsINC Database Search


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MMsINC code: MMs00708313

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O(CCCNc1ncnc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C15H17N5O/c1-21-9-5-8-16-14-13-10-19-20(15(13)18-11-17-14)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7689 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.50496	SlogP: 2.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0131566	Sterimol/B1: 2.57028	Sterimol/B2: 2.62588	Sterimol/B3: 3.98044
Sterimol/B4: 4.81435	Sterimol/L: 19.6572

Surface and Volume Properties
Accessible surface: 549.581	Positive charged surface: 410.951	Negative charged surface: 133.095	Volume: 276.75
Hydrophobic surface: 458.669	Hydrophilic surface: 90.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.