MMsINC Database Search


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MMsINC code: MMs01223060

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)C)ccc1OC

InChI:

InChI=1/C14H15N5O2/c1-19-14-10(7-17-19)13(15-8-16-14)18-9-4-5-11(20-2)12(6-9)21-3/h4-8H,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4041 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.26131	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.0302983	Sterimol/B1: 2.92831	Sterimol/B2: 3.07441	Sterimol/B3: 4.15744
Sterimol/B4: 5.39738	Sterimol/L: 16.0547

Surface and Volume Properties
Accessible surface: 519.5	Positive charged surface: 429.343	Negative charged surface: 84.8218	Volume: 266
Hydrophobic surface: 416.871	Hydrophilic surface: 102.629

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.