MMsINC Database Search


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MMsINC code: MMs00098509

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1ccc(N)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H11N3O/c14-8-5-6-12(17)9(7-8)13-15-10-3-1-2-4-11(10)16-13/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)=50.1278 kcal/mol

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

Topological Properties
Globularity: 0.00203156	Sterimol/B1: 2.15574	Sterimol/B2: 2.15955	Sterimol/B3: 4.07542
Sterimol/B4: 4.48933	Sterimol/L: 13.8072

Surface and Volume Properties
Accessible surface: 439.277	Positive charged surface: 263.41	Negative charged surface: 175.868	Volume: 213
Hydrophobic surface: 312.348	Hydrophilic surface: 126.929

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.