MMsINC Database Search


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MMsINC code: MMs01655386

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C14H11N3O2/c18-13(12-6-3-7-15-12)8-17-9-16-11-5-2-1-4-10(11)14(17)19/h1-7,9,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8489 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.67713	SlogP: 2.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0619698	Sterimol/B1: 2.70343	Sterimol/B2: 3.16355	Sterimol/B3: 3.80764
Sterimol/B4: 5.31276	Sterimol/L: 15.5221

Surface and Volume Properties
Accessible surface: 468.539	Positive charged surface: 254.856	Negative charged surface: 213.683	Volume: 233.625
Hydrophobic surface: 318.023	Hydrophilic surface: 150.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.