MMsINC Database Search


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MMsINC code: MMs01014646

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O1c2c(N(CC1C)C(=O)n1ccnc1)cccc2

InChI:

InChI=1/C13H13N3O2/c1-10-8-16(13(17)15-7-6-14-9-15)11-4-2-3-5-12(11)18-10/h2-7,9-10H,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.564 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.35594	SlogP: 2.1387	Reactive groups: 0

Topological Properties
Globularity: 0.0438727	Sterimol/B1: 2.10416	Sterimol/B2: 2.8125	Sterimol/B3: 3.07986
Sterimol/B4: 8.26295	Sterimol/L: 13.5202

Surface and Volume Properties
Accessible surface: 436.408	Positive charged surface: 284.447	Negative charged surface: 151.96	Volume: 226.25
Hydrophobic surface: 338.445	Hydrophilic surface: 97.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.