MMsINC Database Search


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MMsINC code: MMs00317494

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13N3O2/c18-16(15-6-3-9-19-11-15)20-22-17(21)14-8-7-12-4-1-2-5-13(12)10-14/h1-11H,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.44 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.54797	SlogP: 2.7121	Reactive groups: 0

Topological Properties
Globularity: 2.15864e-07	Sterimol/B1: 2.09893	Sterimol/B2: 2.10076	Sterimol/B3: 3.88087
Sterimol/B4: 4.4084	Sterimol/L: 18.3695

Surface and Volume Properties
Accessible surface: 534.516	Positive charged surface: 304.785	Negative charged surface: 218.66	Volume: 275.25
Hydrophobic surface: 419.688	Hydrophilic surface: 114.828

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.