MMsINC Database Search


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MMsINC code: MMs01298456

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(Nn1ncc2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H11N3O/c18-14(11-6-2-1-3-7-11)16-17-13-9-5-4-8-12(13)10-15-17/h1-10H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8221 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.614	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 1.40196e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0993	Sterimol/B3: 3.62229
Sterimol/B4: 5.38012	Sterimol/L: 15.0697

Surface and Volume Properties
Accessible surface: 457.601	Positive charged surface: 246.498	Negative charged surface: 206.022	Volume: 229.125
Hydrophobic surface: 404.985	Hydrophilic surface: 52.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.