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MMsINC code: MMs03204986

Type: Tautomer
Formula: C₁₃H₁₁N₃O

SMILES:

OC(c1ccccc1)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C13H11N3O/c17-12(9-4-2-1-3-5-9)13-15-10-6-7-14-8-11(10)16-13/h1-8,12,14,17H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1161 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.91718	SlogP: 2.0867	Reactive groups: 0

Topological Properties
Globularity: 0.112041	Sterimol/B1: 2.83496	Sterimol/B2: 3.58747	Sterimol/B3: 3.75082
Sterimol/B4: 5.46769	Sterimol/L: 13.4829

Surface and Volume Properties
Accessible surface: 444.67	Positive charged surface: 242.41	Negative charged surface: 202.259	Volume: 216
Hydrophobic surface: 347.498	Hydrophilic surface: 97.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03204985
PUBCHEM-ZINC05117398