MMsINC Database Search


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MMsINC code: MMs00134159

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

o1c(nnc1-c1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C14H11N3O2/c1-18-12-6-4-10(5-7-12)13-16-17-14(19-13)11-3-2-8-15-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3765 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -4.82981	SlogP: 2.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0029238	Sterimol/B1: 2.37403	Sterimol/B2: 2.3751	Sterimol/B3: 2.66884
Sterimol/B4: 5.51476	Sterimol/L: 16.9098

Surface and Volume Properties
Accessible surface: 486.303	Positive charged surface: 318.585	Negative charged surface: 167.719	Volume: 238.75
Hydrophobic surface: 394.675	Hydrophilic surface: 91.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.