MMsINC Database Search


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MMsINC code: MMs00832753

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O(C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C14H11N3O/c1-18-14-11-4-2-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8404 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.92358	SlogP: 2.7004	Reactive groups: 0

Topological Properties
Globularity: 0.00607173	Sterimol/B1: 2.37464	Sterimol/B2: 2.37575	Sterimol/B3: 2.45218
Sterimol/B4: 8.3126	Sterimol/L: 13.4677

Surface and Volume Properties
Accessible surface: 452.258	Positive charged surface: 311.533	Negative charged surface: 129.908	Volume: 229.375
Hydrophobic surface: 396.995	Hydrophilic surface: 55.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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.