MMsINC Database Search


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MMsINC code: MMs01340263

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

OC(=O)c1ccc(NNC=2CCN(CC=2)C)cc1

InChI:

InChI=1/C13H17N3O2/c1-16-8-6-12(7-9-16)15-14-11-4-2-10(3-5-11)13(17)18/h2-6,14-15H,7-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.804 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.16648	SlogP: 1.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0125742	Sterimol/B1: 2.18611	Sterimol/B2: 3.23764	Sterimol/B3: 3.77289
Sterimol/B4: 4.05985	Sterimol/L: 16.7524

Surface and Volume Properties
Accessible surface: 492.935	Positive charged surface: 339.459	Negative charged surface: 153.477	Volume: 242.75
Hydrophobic surface: 345.937	Hydrophilic surface: 146.998

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.