MMsINC Database Search


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MMsINC code: MMs00096392

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccc(N)cc1

InChI:

InChI=1/C14H11N3O/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)17-14(13)18/h1-8H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3096 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.68023	SlogP: 2.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0251332	Sterimol/B1: 2.55295	Sterimol/B2: 2.67306	Sterimol/B3: 2.93181
Sterimol/B4: 5.34021	Sterimol/L: 14.9669

Surface and Volume Properties
Accessible surface: 450.891	Positive charged surface: 272.421	Negative charged surface: 178.47	Volume: 224.625
Hydrophobic surface: 315.379	Hydrophilic surface: 135.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.