MMsINC Database Search


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MMsINC code: MMs00575175

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(N)c(OC)cc1

InChI:

InChI=1/C13H11N3O2/c1-17-10-5-4-8(7-9(10)14)13-16-12-11(18-13)3-2-6-15-12/h2-7H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4318 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -4.92329	SlogP: 2.4806	Reactive groups: 0

Topological Properties
Globularity: 0.0036854	Sterimol/B1: 2.37388	Sterimol/B2: 2.37622	Sterimol/B3: 2.72149
Sterimol/B4: 5.83323	Sterimol/L: 15.7102

Surface and Volume Properties
Accessible surface: 460.696	Positive charged surface: 322.257	Negative charged surface: 138.439	Volume: 222.875
Hydrophobic surface: 335.316	Hydrophilic surface: 125.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.