MMsINC Database Search


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MMsINC code: MMs02134418

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(C)c1cc2c(ncnc2N2CCCC2)cc1OC

InChI:

InChI=1/C14H17N3O2/c1-18-12-7-10-11(8-13(12)19-2)15-9-16-14(10)17-5-3-4-6-17/h7-9H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.16 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.02623	SlogP: 2.2472	Reactive groups: 0

Topological Properties
Globularity: 0.0659598	Sterimol/B1: 2.46925	Sterimol/B2: 3.25543	Sterimol/B3: 3.50417
Sterimol/B4: 9.00775	Sterimol/L: 14.3329

Surface and Volume Properties
Accessible surface: 488.714	Positive charged surface: 411.693	Negative charged surface: 71.8886	Volume: 251
Hydrophobic surface: 399.481	Hydrophilic surface: 89.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.