MMsINC Database Search


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MMsINC code: MMs01977453

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H13N5O/c1-19-10-4-2-9(3-5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0924 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -3.39794	SlogP: 2.24	Reactive groups: 0

Topological Properties
Globularity: 0.0632788	Sterimol/B1: 2.9364	Sterimol/B2: 4.0118	Sterimol/B3: 4.55256
Sterimol/B4: 5.37795	Sterimol/L: 15.9479

Surface and Volume Properties
Accessible surface: 494.051	Positive charged surface: 382.734	Negative charged surface: 111.317	Volume: 239.625
Hydrophobic surface: 348.03	Hydrophilic surface: 146.021

Pharmacophoric Properties
Hydrogen bond donors: 4	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.