MMsINC Database Search


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MMsINC code: MMs02330836

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=C1NC(=O)Nc2nc3cc(C)c(cc3cc12)C

InChI:

InChI=1/C13H11N3O2/c1-6-3-8-5-9-11(14-10(8)4-7(6)2)15-13(18)16-12(9)17/h3-5H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.027 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -3.78554	SlogP: 2.12694	Reactive groups: 0

Topological Properties
Globularity: 0.00987671	Sterimol/B1: 2.10104	Sterimol/B2: 2.51197	Sterimol/B3: 2.857
Sterimol/B4: 5.38331	Sterimol/L: 13.4119

Surface and Volume Properties
Accessible surface: 431.646	Positive charged surface: 246.646	Negative charged surface: 179.689	Volume: 217.25
Hydrophobic surface: 243.108	Hydrophilic surface: 188.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.