MMsINC Database Search


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MMsINC code: MMs00096018

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1ccc(cc1)-c1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C13H11N3O/c14-9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(17)5-2-8/h1-7,17H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2447 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.84917	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.00172593	Sterimol/B1: 2.12105	Sterimol/B2: 2.20624	Sterimol/B3: 2.53861
Sterimol/B4: 5.47998	Sterimol/L: 15.2445

Surface and Volume Properties
Accessible surface: 436.679	Positive charged surface: 265.728	Negative charged surface: 170.951	Volume: 212
Hydrophobic surface: 288.998	Hydrophilic surface: 147.681

Pharmacophoric Properties
Hydrogen bond donors: 4	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.