MMsINC Database Search


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MMsINC code: MMs03264439

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1N=C(Nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C14H11N3O/c18-13-11-8-4-5-9-12(11)16-14(17-13)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.345 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.85653	SlogP: 2.7204	Reactive groups: 0

Topological Properties
Globularity: 0.0194893	Sterimol/B1: 2.63144	Sterimol/B2: 2.70754	Sterimol/B3: 3.59646
Sterimol/B4: 4.58995	Sterimol/L: 14.4229

Surface and Volume Properties
Accessible surface: 446.19	Positive charged surface: 250.196	Negative charged surface: 195.995	Volume: 226
Hydrophobic surface: 347.484	Hydrophilic surface: 98.706

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.