MMsINC Database Search


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MMsINC code: MMs02625285

Type: Neutral
Formula: C₁₃H₁₇N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1N)Cc1cnc(nc1N)N

InChI:

InChI=1/C13H17N5O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7491 kcal/mol

Physical Properties
Molecular Weight: 275.312 g/mol	logS: -2.26707	SlogP: 0.83117	Reactive groups: 0

Topological Properties
Globularity: 0.148185	Sterimol/B1: 2.30945	Sterimol/B2: 3.53818	Sterimol/B3: 3.94368
Sterimol/B4: 9.52034	Sterimol/L: 13.0376

Surface and Volume Properties
Accessible surface: 498.815	Positive charged surface: 415.256	Negative charged surface: 83.5591	Volume: 258.125
Hydrophobic surface: 273.527	Hydrophilic surface: 225.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.