MMsINC Database Search


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MMsINC code: MMs00124111

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1N(C(=O)c2c1cc(N)cc2)c1ccc(N)cc1

InChI:

InChI=1/C14H11N3O2/c15-8-1-4-10(5-2-8)17-13(18)11-6-3-9(16)7-12(11)14(17)19/h1-7H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7059 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.20035	SlogP: 1.6516	Reactive groups: 0

Topological Properties
Globularity: 3.30408e-07	Sterimol/B1: 2.09747	Sterimol/B2: 2.09821	Sterimol/B3: 3.1242
Sterimol/B4: 4.99472	Sterimol/L: 15.4831

Surface and Volume Properties
Accessible surface: 451.526	Positive charged surface: 269.017	Negative charged surface: 182.509	Volume: 229.375
Hydrophobic surface: 258.172	Hydrophilic surface: 193.354

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.