MMsINC Database Search


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MMsINC code: MMs00500709

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1cc2c(nc1N)cccc2

InChI:

InChI=1/C16H13N3O/c17-15-13(10-11-6-4-5-9-14(11)19-15)16(20)18-12-7-2-1-3-8-12/h1-10H,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4302 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.97555	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.00883743	Sterimol/B1: 2.49261	Sterimol/B2: 2.65245	Sterimol/B3: 3.82898
Sterimol/B4: 5.53253	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 493.876	Positive charged surface: 282.515	Negative charged surface: 205.795	Volume: 254.625
Hydrophobic surface: 379.065	Hydrophilic surface: 114.811

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.