MMsINC Database Search


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MMsINC code: MMs00103311

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

o1c2cccnc2nc1-c1cccc(N)c1C

InChI:

InChI=1/C13H11N3O/c1-8-9(4-2-5-10(8)14)13-16-12-11(17-13)6-3-7-15-12/h2-7H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8179 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -5.03338	SlogP: 2.78042	Reactive groups: 0

Topological Properties
Globularity: 0.0307029	Sterimol/B1: 2.07257	Sterimol/B2: 2.50645	Sterimol/B3: 3.23399
Sterimol/B4: 6.33926	Sterimol/L: 13.5914

Surface and Volume Properties
Accessible surface: 431.986	Positive charged surface: 273.03	Negative charged surface: 158.956	Volume: 215.5
Hydrophobic surface: 324.657	Hydrophilic surface: 107.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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.