MMsINC Database Search


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MMsINC code: MMs02046103

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O(CCCNc1ncnc2n(ncc12)-c1ccc(cc1)C)C

InChI:

InChI=1/C16H19N5O/c1-12-4-6-13(7-5-12)21-16-14(10-20-21)15(18-11-19-16)17-8-3-9-22-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.518 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -3.97888	SlogP: 2.57232	Reactive groups: 0

Topological Properties
Globularity: 0.0119079	Sterimol/B1: 2.50784	Sterimol/B2: 2.70515	Sterimol/B3: 4.30085
Sterimol/B4: 4.4923	Sterimol/L: 20.5778

Surface and Volume Properties
Accessible surface: 588.583	Positive charged surface: 443.729	Negative charged surface: 138.603	Volume: 294.625
Hydrophobic surface: 496.241	Hydrophilic surface: 92.342

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.