MMsINC Database Search


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MMsINC code: MMs02109313

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCC2CC2)cc1OC

InChI:

InChI=1/C14H17N3O2/c1-18-12-5-10-11(6-13(12)19-2)16-8-17-14(10)15-7-9-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0068 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.97161	SlogP: 2.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0268438	Sterimol/B1: 2.46594	Sterimol/B2: 2.51269	Sterimol/B3: 3.33396
Sterimol/B4: 9.20288	Sterimol/L: 15.7439

Surface and Volume Properties
Accessible surface: 512.516	Positive charged surface: 401.186	Negative charged surface: 105.794	Volume: 254.75
Hydrophobic surface: 371.184	Hydrophilic surface: 141.332

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.