MMsINC Database Search


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MMsINC code: MMs01286282

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(NCc1nc2c(n1CC(C)C)cccc2)C

InChI:

InChI=1/C14H19N3O/c1-10(2)9-17-13-7-5-4-6-12(13)16-14(17)8-15-11(3)18/h4-7,10H,8-9H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0645 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.41465	SlogP: 2.8612	Reactive groups: 0

Topological Properties
Globularity: 0.1308	Sterimol/B1: 2.13424	Sterimol/B2: 3.11633	Sterimol/B3: 3.76416
Sterimol/B4: 8.14744	Sterimol/L: 13.3779

Surface and Volume Properties
Accessible surface: 483.804	Positive charged surface: 307.764	Negative charged surface: 176.041	Volume: 255
Hydrophobic surface: 368.096	Hydrophilic surface: 115.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.