MMsINC Database Search


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MMsINC code: MMs01266558

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NC(CC)CC)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C13H17N3O/c1-3-10(4-2)16-13(17)9-5-6-11-12(7-9)15-8-14-11/h5-8,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2586 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.00867	SlogP: 2.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0762818	Sterimol/B1: 2.36445	Sterimol/B2: 2.49414	Sterimol/B3: 4.228
Sterimol/B4: 7.00813	Sterimol/L: 14.2481

Surface and Volume Properties
Accessible surface: 464.053	Positive charged surface: 320.447	Negative charged surface: 143.607	Volume: 235.25
Hydrophobic surface: 346.432	Hydrophilic surface: 117.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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.