MMsINC Database Search


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MMsINC code: MMs01102576

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(c1cc(N)ccc1)c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C13H13N3O2/c14-10-2-1-3-12(8-10)18-11-6-4-9(5-7-11)13(15)16-17/h1-8,17H,14H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5146 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.95581	SlogP: 2.1556	Reactive groups: 0

Topological Properties
Globularity: 0.0792468	Sterimol/B1: 2.38299	Sterimol/B2: 2.48948	Sterimol/B3: 4.80444
Sterimol/B4: 5.01559	Sterimol/L: 15.747

Surface and Volume Properties
Accessible surface: 468.116	Positive charged surface: 291.271	Negative charged surface: 176.846	Volume: 230.375
Hydrophobic surface: 273.88	Hydrophilic surface: 194.236

Pharmacophoric Properties
Hydrogen bond donors: 3	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.