MMsINC Database Search


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MMsINC code: MMs00080111

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4479 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.9698	SlogP: 2.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0713053	Sterimol/B1: 2.4519	Sterimol/B2: 3.55169	Sterimol/B3: 3.75597
Sterimol/B4: 6.58622	Sterimol/L: 14.0984

Surface and Volume Properties
Accessible surface: 441.772	Positive charged surface: 261.389	Negative charged surface: 180.383	Volume: 226.125
Hydrophobic surface: 383.2	Hydrophilic surface: 58.572

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.