MMsINC Database Search


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MMsINC code: MMs01735951

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C(OC)CNc1ncnc2n(ncc12)-c1cc(ccc1)C)C

InChI:

InChI=1/C16H19N5O2/c1-11-5-4-6-12(7-11)21-16-13(8-20-21)15(18-10-19-16)17-9-14(22-2)23-3/h4-8,10,14H,9H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3331 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.80048	SlogP: 2.15472	Reactive groups: 0

Topological Properties
Globularity: 0.0370917	Sterimol/B1: 2.42783	Sterimol/B2: 3.02786	Sterimol/B3: 4.64158
Sterimol/B4: 7.1921	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 586.101	Positive charged surface: 444.982	Negative charged surface: 135.436	Volume: 303.25
Hydrophobic surface: 491.172	Hydrophilic surface: 94.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.