MMsINC Database Search


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MMsINC code: MMs00829965

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H13N3O2/c16-12(15-5-7-17-8-6-15)11-13-9-3-1-2-4-10(9)14-11/h1-4H,5-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9591 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -1.96802	SlogP: 1.0353	Reactive groups: 0

Topological Properties
Globularity: 0.0384453	Sterimol/B1: 2.82633	Sterimol/B2: 3.25831	Sterimol/B3: 4.23857
Sterimol/B4: 4.33723	Sterimol/L: 14.1095

Surface and Volume Properties
Accessible surface: 438.383	Positive charged surface: 312.63	Negative charged surface: 125.753	Volume: 215
Hydrophobic surface: 354.701	Hydrophilic surface: 83.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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.